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C1CCCCCCCCCCCCCC1
C1CCCCCCCCCCCCCC1
Optimized 10
C1CCCCCCCCCCCCCCCCC1
C18H36
MolWeight252.49
TPSA0.0
logP7.02
QED0.43
SAscore1.0
Similarity0.83
N=C1CCCCCCCCCCCCCCCCCC1
C19H37N
MolWeight279.51
TPSA23.85
logP7.04
QED0.49
SAscore2.15
Similarity0.73
O=C1CCCCCCCCCCCCCCCCCCN1
C19H37NO
MolWeight295.51
TPSA29.1
logP5.75
QED0.61
SAscore2.22
Similarity0.7
C=CC1CCCCCCCCCCCCCCCCCC1
C21H40
MolWeight292.55
TPSA0.0
logP7.82
QED0.43
SAscore2.17
Similarity0.7
CCN1CCCCCCCCCCCCCCCC1
C18H37N
MolWeight267.5
TPSA3.24
logP5.78
QED0.58
SAscore1.9
Similarity0.68
C1CCCCCCCC2COC2CCCCCCC1
C18H34O
MolWeight266.47
TPSA9.23
logP5.87
QED0.53
SAscore3.11
Similarity0.62
C1=CC2CCCCCCCCCCCCCCCC2C1
C20H36
MolWeight276.51
TPSA0.0
logP7.04
QED0.42
SAscore3.31
Similarity0.59
C1CCCCCCCC(NC2CCCC2)CCCCCCC1
C21H41N
MolWeight307.57
TPSA12.03
logP6.75
QED0.59
SAscore1.93
Similarity0.59
OCC1CCCCCCCCCCCCCCO1
C16H32O2
MolWeight256.43
TPSA29.46
logP4.45
QED0.75
SAscore2.77
Similarity0.58
N[C@@H]1CCC12CCCCCCCCCCCCCC2
C18H35N
MolWeight265.48
TPSA26.02
logP5.57
QED0.61
SAscore3.56
Similarity0.58
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)210.4
???
Molecular Refractivity (MR)69.255
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Volume249
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Density0.845
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pKa6.664
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Check Acidbase
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nHA0
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nHD0
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nRot0
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nRing1
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MaxRing15
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nHet0
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fChar0
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nRig15
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Flexibility0.0
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Stereo Centers0
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TPSA0.0
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logS-7.716
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logP5.852
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Medicinal Chemistry
QED0.47
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SAscore1.0
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SCscore1.435
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Fsp31.0
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NPscore-0.016
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Lipinski RuleRejected
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Pfizer RuleRejected
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GSK RuleRejected
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Golden TriangleAccepted
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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 Permeability1.626
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MDCK Permeability-6.5e-06
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Pgp-inhibitor-
???
Pgp-substrate-
???
HIA+++
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F20%-
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F30%-
???
Distribution
PPB85.058%
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VD16.106
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BBB Penetration---
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Fu0.000%
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Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
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CYP2C9 inhibitor-
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CYP2C9 substrate+++
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CYP3A4 inhibitor---
???
CYP3A4 substrate---
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Excretion
CL2.24
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T1/20.323
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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 Factors3.796
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IGC502.259
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LC50FM5.945
???
LC50DM8.913
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Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
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SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP--
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
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---
???