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C(=Cc1cccc(-c2ccccc2)c1)=C1CCCCCC1C1CCCCCC1
C(=Cc1cccc(-c2ccccc2)c1)=C1CCCCCC1C1CCCCCC1
Optimized 10
NC1=Cc2cccc(-c3ccccc3)c2C2CCCCCC2CCCCC1
C26H33N
MolWeight359.56
TPSA26.02
logP7.28
QED0.57
SAscore3.64
Similarity0.61
Nc1ccccc1-c1cccc(C=C=C2CCCCCC2[C@@H]2CCCCO2)c1
C26H31NO
MolWeight373.54
TPSA35.25
logP6.62
QED0.37
SAscore3.59
Similarity0.61
N#CC(Cc1cccc(-c2ccccc2)c1)=C1CCCCCN1C1CCCCCC1
C28H34N2
MolWeight398.59
TPSA27.03
logP7.27
QED0.4
SAscore2.58
Similarity0.56
C(=Cc1cccc(-c2ccccc2)c1)=C1CCC[C@H]1CCC1CCNCC1
C26H31N
MolWeight357.54
TPSA12.03
logP6.47
QED0.6
SAscore3.31
Similarity0.56
C(=Cc1cccc(C2CCCCC2)c1)=C1CCCCCC1c1cccnc1
C26H31N
MolWeight357.54
TPSA12.89
logP7.42
QED0.41
SAscore3.3
Similarity0.54
C(=Cc1cccc(-c2ccccc2)c1)C1=CC2=CCCCCCC2CCCC1
C28H32
MolWeight368.56
TPSA0.0
logP8.37
QED0.51
SAscore2.96
Similarity0.54
NC(=Cc1cccc(-c2ccccc2)c1)C1CCCCCC12CCCCC2
C26H33N
MolWeight359.56
TPSA26.02
logP7.18
QED0.62
SAscore3.44
Similarity0.53
CC(Cc1ccccc1-c1ccccc1)=C1CCCCCC(C2CCCCC2)C1
C29H38
MolWeight386.62
TPSA0.0
logP8.76
QED0.46
SAscore2.89
Similarity0.53
O=C1NCCCC1[C@H]1CCCC[C@@H]1C=Cc1cccc(-c2ccccc2)c1
C25H29NO
MolWeight359.51
TPSA29.1
logP5.7
QED0.74
SAscore3.38
Similarity0.52
C(=CC1CCCCCC1N1CCC2(CCC2)C1)c1cccc(-c2ccccc2)c1
C28H35N
MolWeight385.6
TPSA3.24
logP7.19
QED0.5
SAscore3.7
Similarity0.52
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)370.58
???
Molecular Refractivity (MR)121.135
???
Volume381
???
Density0.973
???
pKa5.45
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot3
???
nRing4
???
MaxRing7
???
nHet0
???
fChar0
???
nRig28
???
Flexibility0.107
???
Stereo Centers1
???
TPSA0.0
???
logS-7.753
???
logP8.443
???
Medicinal Chemistry
QED0.375
???
SAscore3.05
???
SCscore3.634
???
Fsp30.464
???
NPscore0.075
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.296
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor++
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.456%
???
VD4.388
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.407
???
T1/20.457
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors2.441
???
IGC502.176
???
LC50FM6.736
???
LC50DM8.391
???
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)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???