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C1CCCN(C2CCNCC2)CC1
C1CCCN(C2CCNCC2)CC1
Optimized 10
C1CCCN(C2CCCN(C3CCNCC3)C2)CC1
C16H31N3
MolWeight265.44
TPSA18.51
logP2.08
QED0.82
SAscore2.73
Similarity0.68
CCCN1CCCCCCN(C2CCNCC2)CC1
C16H33N3
MolWeight267.46
TPSA18.51
logP2.33
QED0.85
SAscore2.55
Similarity0.67
C1CCCN(C2CCN(C3CCNCC3)CC2)CCC1
C17H33N3
MolWeight279.47
TPSA18.51
logP2.47
QED0.84
SAscore2.25
Similarity0.65
C1CCC2CCCN2CCN(C2CCNCC2)CC1
C16H31N3
MolWeight265.44
TPSA18.51
logP2.08
QED0.78
SAscore3.07
Similarity0.63
ClN=C1CCCCN(C2CCNCC2)CC1
C12H22ClN3
MolWeight243.78
TPSA27.63
logP2.21
QED0.77
SAscore2.92
Similarity0.62
CCC(=O)N1CCCCN(C2CCNCC2)CCC1
C15H29N3O
MolWeight267.42
TPSA35.58
logP1.46
QED0.82
SAscore2.64
Similarity0.62
C1CCNCCCN(C2CCSCC2)CC1
C13H26N2S
MolWeight242.43
TPSA15.27
logP2.35
QED0.76
SAscore2.92
Similarity0.61
C1CCN(C2CCNCC2)CCC(C2N=N2)C1
C13H24N4
MolWeight236.36
TPSA39.99
logP2.02
QED0.8
SAscore3.3
Similarity0.59
C1CCC2(CCNC2)CCN(C2CCNCC2)C1
C15H29N3
MolWeight251.42
TPSA27.3
logP1.59
QED0.74
SAscore3.57
Similarity0.55
C1CCC(CN2CCCN(C3CCNCC3)CC2)CC1
C17H33N3
MolWeight279.47
TPSA18.51
logP2.33
QED0.85
SAscore2.25
Similarity0.55
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)182.31
???
Molecular Refractivity (MR)55.933
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Volume196
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Density0.93
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pKa8.268
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Check Acidbase
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nHA2
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nHD1
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nRot1
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nRing2
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MaxRing7
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nHet2
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fChar0
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nRig13
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Flexibility0.077
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Stereo Centers0
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TPSA15.27
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logS-0.417
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logP1.614
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Medicinal Chemistry
QED0.663
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SAscore2.075
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SCscore2.258
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Fsp31.0
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NPscore-0.482
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Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
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Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.229
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MDCK Permeability-1.7e-05
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Pgp-inhibitor---
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Pgp-substrate-
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HIA+++
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F20%+++
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F30%+++
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Distribution
PPB48.238%
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VD3.741
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BBB Penetration+++
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Fu74.028%
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Metabolism
CYP1A2 inhibitor---
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CYP1A2 substrate---
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CYP2C9 inhibitor---
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CYP2C9 substrate--
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CYP3A4 inhibitor---
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CYP3A4 substrate---
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Excretion
CL1.476
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T1/20.013
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Toxicity
hERG Blockers---
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H-HT+
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DILI+++
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AMES Toxicity---
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FDAMDD---
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Skin Sensitization+
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Carcinogencity-
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Eye Corrosion+++
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Eye Irritation+++
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Environmental Toxicity
Bioconcentration Factors0.265
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IGC500.343
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LC50FM2.886
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LC50DM9.295
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Tox21 Pathway
NR-AR---
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NR-AR-LBD---
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NR-AhR---
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NR-Aromatase---
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NR-ER---
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NR-ER-LBD---
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NR-PPAR-gamma---
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SR-ARE---
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SR-ATAD5---
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SR-HSE---
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SR-MMP---
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SR-p53---
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Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???