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CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
Optimized 10
CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
C30H50O
MolWeight426.73
TPSA20.23
logP8.17
QED0.39
SAscore4.56
Similarity0.8
CC1CC2C(C(=O)O)(CCC3(C)C(CCC4(C)C3CCC4(C)c3ccc(O)cc3)C2(C)C)C1
C30H44O3
MolWeight452.68
TPSA57.53
logP7.42
QED0.49
SAscore4.61
Similarity0.48
CC1(C)CCC(O)C2C1CCC1(C)C2CC=C2C3CC3(C)CCC(C(=O)O)CCC21C
C28H44O3
MolWeight428.66
TPSA57.53
logP6.45
QED0.47
SAscore5.25
Similarity0.45
CC1C2=CCC34CCC(O)C(C)(C)C3(O)CC4C2(C)CCC(C(=O)O)CCC1(C)C
C26H42O4
MolWeight418.62
TPSA77.76
logP5.18
QED0.51
SAscore5.83
Similarity0.4
Cc1ccc2c(c1)CCC(C(=O)O)CC2C1=CCC2C(C)(C)C(O)CCC2(C)C1(C)C
C28H40O3
MolWeight424.63
TPSA57.53
logP6.28
QED0.43
SAscore4.28
Similarity0.4
CC1(C)CC2C3=CCC(C4CCCN(CCC(F)F)CC4)[C@@]3(C)CC[C@@]2(C(=O)O)C1
C25H39F2NO2
MolWeight423.59
TPSA40.54
logP6.0
QED0.55
SAscore4.4
Similarity0.37
CC1CCC(C(=O)O)(C2CC3(C)CCC(O)C(C)(C)C3CC2c2ccc(O)cc2)CC1
C27H40O4
MolWeight428.61
TPSA77.76
logP5.97
QED0.55
SAscore4.24
Similarity0.36
CC(C)(C)C1(C(=O)O)CCC2(C3CC3)CCC3(C)C(=CCC34CCN(O)CC4)C2C1
C26H41NO3
MolWeight415.62
TPSA60.77
logP5.9
QED0.55
SAscore5.35
Similarity0.36
CN1CCC(C(=O)O)(C2CCC(C)(c3cccc4c3CCC(C)(C)C4)CC2)CCC1(C)C
C29H45NO2
MolWeight439.68
TPSA40.54
logP6.62
QED0.58
SAscore3.79
Similarity0.35
CN(C)CCCCC1CCC=C2C1(C)CCC1(C(=O)O)CCC(C)(C)CCC21C
C26H45NO2
MolWeight403.65
TPSA40.54
logP6.53
QED0.41
SAscore4.42
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)456.71
???
Molecular Refractivity (MR)132.682
???
Volume457
???
Density0.999
???
pKa5.797
???
Check Acidacid
???
nHA2
???
nHD2
???
nRot1
???
nRing5
???
MaxRing22
???
nHet3
???
fChar0
???
nRig27
???
Flexibility0.037
???
Stereo Centers8
???
TPSA57.53
???
logS-5.84
???
logP7.234
???
Medicinal Chemistry
QED0.409
???
SAscore4.589
???
SCscore3.261
???
Fsp30.9
???
NPscore3.272
???
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 Permeability0.749
???
MDCK Permeability3.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB91.937%
???
VD0.598
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL2.023
???
T1/20.998
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.946
???
IGC502.192
???
LC50FM7.013
???
LC50DM7.84
???
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---
???