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CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
Optimized 10
CCC(C)C(=O)OC1CC(C)CC2=CC(=O)C(CCC3CC(C)C(O)C3=O)C21
C23H34O5
MolWeight390.52
TPSA80.67
logP3.48
QED0.7
SAscore4.97
Similarity0.46
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)=C(CCC(O)C3CCC(=O)O3)C21
C24H34O5
MolWeight402.53
TPSA72.83
logP4.26
QED0.64
SAscore4.91
Similarity0.45
CC(C)CCNC(=O)CC[C@H]1C(C)C=CC2=CC(C)C[C@H](OC(=O)CC[C@H](C)O)[C@H]21
C25H41NO4
MolWeight419.61
TPSA75.63
logP4.41
QED0.52
SAscore4.29
Similarity0.43
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)(C)CC(CCC(O)CC(O)C(=O)O)C21
C25H40O6
MolWeight436.59
TPSA104.06
logP4.11
QED0.47
SAscore4.8
Similarity0.42
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCN3CC(O)C[C@@H](O)C3)=C21
C24H37NO4
MolWeight403.56
TPSA70.0
logP3.23
QED0.67
SAscore4.82
Similarity0.4
C=CC(C)C(=O)OC1CC(C)C=C2C=CC(F)C(CCC3(C)NCCS3)C21
C22H32FNO2S
MolWeight393.57
TPSA38.33
logP4.66
QED0.53
SAscore5.48
Similarity0.4
CCOC(=O)C(C)C(=O)N1CC2C=CC(C)C(CCC3CC(C)CC(O)C3)C21
C23H37NO4
MolWeight391.55
TPSA66.84
logP3.41
QED0.43
SAscore4.79
Similarity0.37
CCC(C)C(=O)OC1CC(C)C=CC(CCC2OC(C)C(C(C)(C)C)C2O)O1
C23H40O5
MolWeight396.57
TPSA64.99
logP4.47
QED0.53
SAscore5.0
Similarity0.36
CCC(C)C(=O)OC1CC(C)c2cccc(C)c2C1N[C@@H]1CC(C)C(C(=O)O)O1
C23H33NO5
MolWeight403.52
TPSA84.86
logP3.93
QED0.7
SAscore4.76
Similarity0.35
CCC(C)CC(C)C(=O)OC1CC(C)C=C2C=CC=C(CCOC(=O)C(C)CO)C21
C25H38O5
MolWeight418.57
TPSA72.83
logP4.61
QED0.53
SAscore4.72
Similarity0.34
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)404.55
???
Molecular Refractivity (MR)110.838
???
Volume398
???
Density1.016
???
pKa6.76
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot6
???
nRing3
???
MaxRing10
???
nHet5
???
fChar0
???
nRig19
???
Flexibility0.316
???
Stereo Centers8
???
TPSA72.83
???
logS-4.211
???
logP4.196
???
Medicinal Chemistry
QED0.672
???
SAscore4.69
???
SCscore4.01
???
Fsp30.75
???
NPscore2.34
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.037
???
MDCK Permeability-3.8e-06
???
Pgp-inhibitor+++
???
Pgp-substrate+
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB96.289%
???
VD2.894
???
BBB Penetration++
???
Fu6.313%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL2.047
???
T1/20.978
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.022
???
IGC501.533
???
LC50FM7.317
???
LC50DM8.345
???
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---
???