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CC(C)(C1CCCCC1)C1CC(c2ccccc2)C2CCCC2c2ccc(C3CCCC3)c3c2C1CC3
CC(C)(C1CCCCC1)C1CC(c2ccccc2)C2CCCC2c2ccc(C3CCCC3)c3c2C1CC3
Optimized 10
CC(C)(C1CCCCC1)C1CC(c2ccccc2)C2CCc3c(C4CCCC4)cccc3C2CCC1=O
C36H48O
MolWeight496.37
TPSA17.07
logP8.57
QED0.41
SAscore3.97
Similarity0.71
CC(C)(C1CCCCC1)C1CC(c2ccccc2)C2CCc3c(C4CCCC4)ccc1c3CC2
C34H46
MolWeight454.36
TPSA0.0
logP8.85
QED0.43
SAscore4.48
Similarity0.69
CC(C)(C1CCCCC1)C1CC(c2ccccc2)C2CCc3c(C4CCCC4)ccc1c3C2=O
C33H42O
MolWeight454.32
TPSA17.07
logP8.4
QED0.45
SAscore4.53
Similarity0.68
CC(C)(C1CCCCC1)C1CC(c2ccccc2)C2CCCc3c(C4CCCC4)ccc1c3C2=O
C34H44O
MolWeight468.34
TPSA17.07
logP8.73
QED0.44
SAscore4.53
Similarity0.67
CC(C)(C1CCCCC1)C1CC(c2ccccc2)C2CCc3c(C4CCCC4)cccc3C2CC1=O
C35H46O
MolWeight482.35
TPSA17.07
logP8.5
QED0.42
SAscore3.99
Similarity0.67
CC(C)(C1CCCCC1)C1CC(c2ccccc2)CCc2ccc(C3CCCC3)c3c2C1CCC3=O
C35H46O
MolWeight482.35
TPSA17.07
logP8.63
QED0.42
SAscore3.9
Similarity0.66
CC(C)(C1CCCCC1)C1CC(c2ccccc2)C2CCc3c(ccc(C4CCCC4)c31)C2
C33H44
MolWeight440.34
TPSA0.0
logP8.79
QED0.44
SAscore4.77
Similarity0.65
CC(C)(C1CCCCC1)C1CC(c2ccccc2)CCCc2ccc(C3CCCC3)c3c2C1CC3O
C35H48O
MolWeight484.37
TPSA20.23
logP8.35
QED0.46
SAscore4.49
Similarity0.65
CC(C)(C1CCCCC1)C1CC(c2ccccc2)C2Cc3ccc4c(c32)CCC41
C29H36
MolWeight384.28
TPSA0.0
logP7.29
QED0.51
SAscore4.94
Similarity0.63
CC(C)(C1CCCCC1)C1CC(c2ccccc2)C2Cc3ccc4c(c32)CCCC41
C30H38
MolWeight398.3
TPSA0.0
logP7.6
QED0.49
SAscore4.94
Similarity0.63
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)494.81
???
Molecular Refractivity (MR)156.441
???
Volume506
???
Density0.978
???
pKa6.002
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot4
???
nRing7
???
MaxRing16
???
nHet0
???
fChar0
???
nRig37
???
Flexibility0.108
???
Stereo Centers5
???
TPSA0.0
???
logS-7.73
???
logP10.668
???
Medicinal Chemistry
QED0.396
???
SAscore4.205
???
SCscore4.112
???
Fsp30.676
???
NPscore0.397
???
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 Permeability0.93
???
MDCK Permeability2.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB94.885%
???
VD1.529
???
BBB Penetration+
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.746
???
T1/20.912
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.035
???
IGC502.274
???
LC50FM7.036
???
LC50DM7.093
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???