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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=CCC3C(C)(CCC(O)C3(C)C)CC(C)(C)C(C)(CCC2C(=O)O)CC1
C29H50O3
MolWeight446.72
TPSA57.53
logP7.62
QED0.41
SAscore5.82
Similarity0.51
C[C]1CCC[C@H]2C(C)(C)C(O)CC[C@]2(C)CCC=C2[C@@H]3C[C@H](C)CC[C@]3(C(=O)O)CC[C@@]12C
C30H49O3
MolWeight457.72
TPSA57.53
logP7.58
QED0.4
SAscore5.38
Similarity0.48
CC1(C)CC2CC(C(=O)O)CCC3(C)C(=CCCC34CCCC(C)(C)C4(C)C)C2C1
C28H46O2
MolWeight414.67
TPSA37.3
logP7.87
QED0.44
SAscore5.18
Similarity0.4
CC1CCC2(C)C(O)C[C@@H]3OC(N4C(C(=O)O)CCC4(C)C)CC(C)(C)CCC3C12C
C26H45NO4
MolWeight435.65
TPSA70.0
logP5.06
QED0.63
SAscore5.08
Similarity0.38
CC1CC(C)(C)CCC(O)C1(C)CC[C@@]1(C(=O)O)C2C(CCC1(C)C)SC2(C)C
C25H44O3S
MolWeight424.69
TPSA57.53
logP6.38
QED0.51
SAscore5.08
Similarity0.38
CC(C)NC1CC2=CCCC(C)(C3CCC(C)(C)CC(C)(C)C3O)C2(C)CCC(C(=O)O)C1
C29H51NO3
MolWeight461.73
TPSA69.56
logP6.57
QED0.33
SAscore4.72
Similarity0.37
CC1(C)CC[C](C(=O)O)CCCN(C2CCC3(C)C(CC2(C)C)C(C)(C)CCC3(C)C)C1
C29H52NO2
MolWeight446.74
TPSA40.54
logP7.59
QED0.47
SAscore5.02
Similarity0.37
CC1(C)CCC(C(=O)O)CCC2(C)C(=CCCC2(C)CCC2CN=C(O)C(C)(C)C2)C1
C27H45NO3
MolWeight431.66
TPSA69.89
logP7.19
QED0.46
SAscore5.26
Similarity0.34
CC1CC[C@]2(C(=O)O)CCC(C)(C)C(CN3CC4=C(O)CCC(O)C(C)(C)CC43)C2C1
C26H43NO4
MolWeight433.63
TPSA81.0
logP5.0
QED0.58
SAscore5.08
Similarity0.34
C[C]1CCCC(C)(C)[C@@H]2CCCC(C)(C)C[C@H](NC(=O)C3(C)CCC3)C(=O)[C@]12C
C26H44NO2
MolWeight402.64
TPSA46.17
logP6.26
QED0.59
SAscore4.72
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
???
Volume456
???
Density1.002
???
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---
???