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C1CCC(C2CCCC2)C1.CC1CCC(C2CCC(C3CCC(C)C3)C2)C1.CCc1ccccc1
C1CCC(C2CCCC2)C1.CC1CCC(C2CCC(C3CCC(C)C3)C2)C1.CCc1ccccc1
Optimized 10
CCN(CCC1CCCCC1)C(=O)CC1CCC(C2CCC(C)CC(C3CCCCC3)CC2)C1
C32H57NO
MolWeight471.81
TPSA20.31
logP9.03
QED0.35
SAscore3.87
Similarity0.5
FC1CCC([C@H]2CCCC(c3ccccc3CCC3CCCC(C4CCCC4)C3)C2)C1
C30H45F
MolWeight424.69
TPSA0.0
logP9.03
QED0.43
SAscore3.98
Similarity0.49
CC(c1cccc(CC2CCCC2)c1)N1CCC(C2CCC(C3CCCCC3)CC2)CC1
C31H49N
MolWeight435.74
TPSA3.24
logP8.58
QED0.43
SAscore2.93
Similarity0.48
CC1CCC(C2CCCC(n3c(CC4CCCCC4C4CCC4)cccc3=O)CC2)C1
C29H45NO
MolWeight423.69
TPSA22.0
logP7.55
QED0.45
SAscore4.07
Similarity0.48
CC1CCC(C2CCC(C3CCC(C)C3COc3ccccc3C(=O)OC3CCCC3)C2)C1
C30H44O3
MolWeight452.68
TPSA35.53
logP7.68
QED0.4
SAscore4.09
Similarity0.47
CC1(C)CCCN(c2ccccc2CC2CCCC2C2CCC(C3CCCCC3)CC2)C1
C31H49N
MolWeight435.74
TPSA3.24
logP8.66
QED0.45
SAscore3.42
Similarity0.44
c1cc(-c2ccccc2OCC2CCCC2)cc(C2CCCC(C3CCC(C4CC4)C3)C2)c1
C32H42O
MolWeight442.69
TPSA9.23
logP9.02
QED0.41
SAscore3.48
Similarity0.44
CC1CC(c2ccccc2CC2C(C)CCC2C2CCC(C3CCCC3)CCC2C)CC1C
C33H52
MolWeight448.78
TPSA0.0
logP9.67
QED0.39
SAscore4.38
Similarity0.43
CCCCC1CCC(C2CCCCC(C3CCCC3)CC2)C1CCc1ccc([C@@H]2CCCO2)cc1
C34H54O
MolWeight478.81
TPSA9.23
logP10.08
QED0.34
SAscore4.02
Similarity0.42
CC1CCC(CCC2CCCC2)C1COc1ccc(C2CCC(C3CCCC3)CC2)nn1
C29H46N2O
MolWeight438.7
TPSA35.01
logP7.95
QED0.41
SAscore3.83
Similarity0.39
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)478.85
???
Molecular Refractivity (MR)153.577
???
Volume295
???
Density1.623
???
pKa5.542
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot4
???
nRing6
???
MaxRing6
???
nHet0
???
fChar0
???
nRig31
???
Flexibility0.129
???
Stereo Centers6
???
TPSA0.0
???
logS-8.118
???
logP10.891
???
Medicinal Chemistry
QED0.403
???
SAscore3.681
???
SCscore3.082
???
Fsp30.829
???
NPscore0.12
???
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 Permeability1.108
???
MDCK Permeability3.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB89.807%
???
VD2.99
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.763
???
T1/20.975
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.945
???
IGC502.226
???
LC50FM6.739
???
LC50DM7.155
???
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 Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???