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C1CCCCC1
C1CCCCC1
Optimized 10
C1CCCCC2CCCC2CCC1
C13H24
MolWeight180.19
TPSA0.0
logP5.72
QED0.51
SAscore2.72
Similarity0.39
C1=CCCCCCCCCCCCCCC1
C16H30
MolWeight222.23
TPSA0.0
logP7.49
QED0.44
SAscore1.96
Similarity0.38
C1CCCCCCCC2CC2CCCCCC1
C17H32
MolWeight236.25
TPSA0.0
logP7.69
QED0.48
SAscore2.63
Similarity0.35
C1CCCCCC2CCC(CCCCC1)OC2
C16H30O
MolWeight238.23
TPSA9.23
logP6.12
QED0.57
SAscore4.13
Similarity0.35
CNC1CCCCCCCCCCCCCCCCC1
C19H39N
MolWeight281.31
TPSA12.03
logP7.97
QED0.6
SAscore2.0
Similarity0.31
C1=CCCCCCCCCCCCCCCCCCC1
C20H38
MolWeight278.3
TPSA0.0
logP9.02
QED0.4
SAscore1.83
Similarity0.3
C1CCCCCCC2CC3(CN2)CC3CCCCCC1
C19H35N
MolWeight277.28
TPSA12.03
logP5.5
QED0.62
SAscore5.09
Similarity0.3
CC1CCCCCCCCCCCCCCCC(=O)CO1
C19H36O2
MolWeight296.27
TPSA26.3
logP6.15
QED0.56
SAscore3.09
Similarity0.3
O=C1CCCCCCCCCCCCCCCCCCC1
C20H38O
MolWeight294.29
TPSA17.07
logP8.36
QED0.47
SAscore1.85
Similarity0.29
O=C(O)C12CCCCCCCCCCCCCCCC1CC2
C20H36O2
MolWeight308.27
TPSA37.3
logP6.94
QED0.61
SAscore3.3
Similarity0.28
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)84.16
???
Molecular Refractivity (MR)27.702
???
Volume101
???
Density0.833
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pKa8.959
???
Check Acidbase
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nHA0
???
nHD0
???
nRot0
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nRing1
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MaxRing6
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nHet0
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fChar0
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nRig6
???
Flexibility0.0
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Stereo Centers0
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TPSA0.0
???
logS-3.082
???
logP2.341
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Medicinal Chemistry
QED0.422
???
SAscore1.0
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SCscore1.435
???
Fsp31.0
???
NPscore-0.039
???
Lipinski RuleAccepted
???
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)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.47
???
MDCK Permeability-3.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB47.223%
???
VD3.697
???
BBB Penetration--
???
Fu26.303%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
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Excretion
CL1.952
???
T1/20.079
???
Toxicity
hERG Blockers---
???
H-HT--
???
DILI+++
???
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+++
???
Environmental Toxicity
Bioconcentration Factors1.933
???
IGC500.115
???
LC50FM3.524
???
LC50DM8.47
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
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---
???