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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
CC1CCC(C)(C)CC(=O)C2=C3CC4C5(C)CCC(O)C(C)(C)C5CCC4(C3)C2(C)CC1
C30H48O2
MolWeight440.71
TPSA37.3
logP7.49
QED0.42
SAscore6.3
Similarity0.47
C[C@H]1[C@H](C)CC[C@H]2C([C@@]3(C)C=CC=C4C5CC(C)(C)CCC5(C(=O)O)CCC43C)CO[C@@H]21
C29H44O3
MolWeight440.67
TPSA46.53
logP6.88
QED0.51
SAscore5.16
Similarity0.45
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
CC1(C)CCC(C(=O)O)CCC2(C)CCCC3C(CC=C2C1)C(C)(C)CCC(O)C3(C)C
C29H50O3
MolWeight446.72
TPSA57.53
logP7.62
QED0.41
SAscore4.91
Similarity0.45
CC(C)CCC1(C(=O)O)CC2C(=CCC3C2(C)CCC2C(C)(C)CCC(O)C23C)CO1
C27H44O4
MolWeight432.65
TPSA66.76
logP5.83
QED0.55
SAscore4.97
Similarity0.42
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
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
CC(C)OC(=O)C1CC2C(C)(C)C(O)CCC2(C)C1CC=C1CC2(C(=O)O)CCN(C)CC12
C27H43NO5
MolWeight461.64
TPSA87.07
logP4.12
QED0.47
SAscore5.03
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
CC1C(C)(C)CCC2(C)CCc3c(C(=O)N4CCC5(C(=O)O)CCC(C)(C)C45)cccc3C12C
C30H43NO3
MolWeight465.68
TPSA57.61
logP6.46
QED0.55
SAscore4.76
Similarity0.33
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---
???