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CC(C)C(C)C1(C)CCc2cccc3c4c5c(cccc5c1c23)Cc1cc2ccccc2cc1-4
CC(C)C(C)C1(C)CCc2cccc3c4c5c(cccc5c1c23)Cc1cc2ccccc2cc1-4
Optimized 10
CC(C)[C@H]1Cc2cc3ccccc3cc2Cc2cccc3c(NC(=O)C(C)(C)C)ccc1c23
C31H33NO
MolWeight435.61
TPSA29.1
logP7.86
QED0.34
SAscore3.13
Similarity0.46
CC(C)C(C)C1(C)C2=C([C@@H](C)c3ccc4c(c3)-c3ccccc3C4)C1Cc1ccccc12
C32H34
MolWeight418.62
TPSA0.0
logP8.3
QED0.31
SAscore4.68
Similarity0.43
CC(C)(C)[C@]1(C)CCc2ccc(-c3ccc4cc3-c3cc5ccccc5cc3-4)cc2C1
C31H30
MolWeight402.58
TPSA0.0
logP8.7
QED0.26
SAscore3.77
Similarity0.43
CC(C)C(C)C1(c2ccccc2)c2cccc3c2-c2ccc4c(Cl)cc-3c1c4c2
C28H23Cl
MolWeight394.95
TPSA0.0
logP8.08
QED0.29
SAscore4.78
Similarity0.43
CCC(C)C1(C)c2ccc3ccccc3c2-c2cc3ccccc3c3cccc1c23
C30H26
MolWeight386.54
TPSA0.0
logP8.48
QED0.27
SAscore3.27
Similarity0.42
CC(C)C(C)CC[C@]1(C)CCc2cccc3c(F)cc(-c4cccccnccc4)c1c23
C30H34FN
MolWeight427.61
TPSA12.89
logP8.44
QED0.4
SAscore3.95
Similarity0.42
CC(C)C1(C)Cc2ccccc2C1C=Cc1ccc2c3c(cccc13)Cc1ccccc1-2
C32H30
MolWeight414.59
TPSA0.0
logP8.43
QED0.28
SAscore3.6
Similarity0.41
CC1(C(=O)O)CCc2ccccc2-c2cc3c4c(c21)-c1c(cccc1-3)-c1ccccc1C4
C30H22O2
MolWeight414.5
TPSA37.3
logP6.86
QED0.32
SAscore4.25
Similarity0.4
Cc1ncc2c(n1)-c1cc3cc(Cc4ccccc4C(C)C)ncc3c3cccc(c13)C2
C29H25N3
MolWeight415.54
TPSA38.67
logP6.77
QED0.3
SAscore2.86
Similarity0.4
CCC1c2cc3cc4ccccc4cc3cc2CN=C(O)c2c1cccc2C(C)C(C)C
C30H31NO
MolWeight421.58
TPSA32.59
logP8.11
QED0.33
SAscore3.76
Similarity0.39
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)440.63
???
Molecular Refractivity (MR)146.877
???
Volume419
???
Density1.052
???
pKa4.845
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot2
???
nRing7
???
MaxRing26
???
nHet0
???
fChar0
???
nRig34
???
Flexibility0.059
???
Stereo Centers2
???
TPSA0.0
???
logS-9.143
???
logP9.213
???
Medicinal Chemistry
QED0.235
???
SAscore3.698
???
SCscore4.121
???
Fsp30.294
???
NPscore0.676
???
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 Permeability0.778
???
MDCK Permeability2.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB99.026%
???
VD2.983
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.641
???
T1/20.996
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.72
???
IGC502.396
???
LC50FM7.118
???
LC50DM7.648
???
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 Rule4 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???