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C(=Cc1cccc(-c2ccccc2)c1)=C1CCCCCC1C1CCCCCC1
C(=Cc1cccc(-c2ccccc2)c1)=C1CCCCCC1C1CCCCCC1
Optimized 10
C(=Cc1ccc(-c2ccccc2)cc1)=C1CCCCC[C@@H]1C1CCCCCC1
C28H34
MolWeight370.58
TPSA0.0
logP8.44
QED0.38
SAscore2.99
Similarity0.83
O=C1CCCCC[C@@H](C2CCCCCC2)Nc2c1cccc2-c1ccccc1
C26H33NO
MolWeight375.56
TPSA29.1
logP7.25
QED0.56
SAscore3.23
Similarity0.58
CCC(C)CCC1CCCCCC1=C=Cc1cccc(-c2ccccc2)c1
C27H34
MolWeight358.57
TPSA0.0
logP8.3
QED0.36
SAscore3.45
Similarity0.57
NC(=Cc1cccc(-c2ccccc2)c1)C1CCCCCCC12CCCCC2
C27H35N
MolWeight373.58
TPSA26.02
logP7.57
QED0.59
SAscore3.44
Similarity0.56
OC1CCCCC1[C@H]1CCCCC[C@@H]1C=Cc1cccc(-c2ccccc2)c1
C27H34O
MolWeight374.57
TPSA20.23
logP7.11
QED0.56
SAscore3.43
Similarity0.55
CCC(=Cc1cccc(-c2ccccc2)c1)OC1CCCC2CCCCC2C1
C27H34O
MolWeight374.57
TPSA9.23
logP7.87
QED0.48
SAscore3.37
Similarity0.52
CC(Cc1cccc(C2CCCCC2)c1)=C1CCCCCCC1c1ccccc1
C29H38
MolWeight386.62
TPSA0.0
logP8.73
QED0.46
SAscore2.93
Similarity0.5
C(=Cc1cccc(C2CCCCC2)c1)=C1CCCCCC2C=CC=CC2=N1
C26H31N
MolWeight357.54
TPSA12.36
logP7.38
QED0.49
SAscore4.22
Similarity0.47
COC(=O)CC1CCCCCC1=C=Cc1cccc(C2CCCCC2)c1
C24H32O2
MolWeight352.52
TPSA26.3
logP6.42
QED0.35
SAscore3.32
Similarity0.47
CC1(C)CCCC(=Cc2cccc(-c3ccccc3)c2)C1C1CCSCC1
C26H32S
MolWeight376.61
TPSA0.0
logP7.71
QED0.53
SAscore3.17
Similarity0.46
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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---
???