BackBack |Pangu Molecule Optimizer
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
Optimized 10
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C1CC1
C22H32O
MolWeight312.25
TPSA17.07
logP5.06
QED0.65
SAscore4.34
Similarity0.75
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2N1CCC1=O
C22H31NO2
MolWeight341.24
TPSA37.38
logP3.44
QED0.71
SAscore4.49
Similarity0.69
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2N1C(=O)CC[C@@H]1O
C23H33NO3
MolWeight371.25
TPSA57.61
logP3.53
QED0.8
SAscore4.74
Similarity0.69
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H](O)[C@@H]2CCC(=O)NC
C24H37NO3
MolWeight387.28
TPSA66.4
logP3.62
QED0.77
SAscore4.58
Similarity0.67
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2C1=CC(=O)C=C1O
C24H30O3
MolWeight366.22
TPSA54.37
logP4.89
QED0.74
SAscore4.69
Similarity0.67
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2c1ccc(O)cc1
C25H32O2
MolWeight364.24
TPSA37.3
logP6.03
QED0.7
SAscore4.22
Similarity0.66
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OO[C@@H]1CC[C@H](O)C1
C24H36O4
MolWeight388.26
TPSA55.76
logP4.1
QED0.56
SAscore4.91
Similarity0.66
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2ON[C@@H]1CC[C@H](O)C1
C24H37NO3
MolWeight387.28
TPSA58.56
logP3.78
QED0.71
SAscore4.87
Similarity0.66
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CCN(CCO)[C@@H]2OC
C22H35NO3
MolWeight361.26
TPSA49.77
logP3.41
QED0.83
SAscore4.63
Similarity0.65
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OCCC1CCC1
C25H38O2
MolWeight370.29
TPSA26.3
logP5.48
QED0.58
SAscore4.39
Similarity0.64
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)288.43
???
Molecular Refractivity (MR)82.717
???
Volume285
???
Density1.012
???
pKa7.707
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot1
???
nRing4
???
MaxRing17
???
nHet2
???
fChar0
???
nRig21
???
Flexibility0.048
???
Stereo Centers6
???
TPSA37.3
???
logS-3.947
???
logP3.879
???
Medicinal Chemistry
QED0.795
???
SAscore4.351
???
SCscore2.996
???
Fsp30.842
???
NPscore2.626
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.782
???
MDCK Permeability-3.6e-06
???
Pgp-inhibitor+
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB75.081%
???
VD2.321
???
BBB Penetration--
???
Fu14.050%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL2.404
???
T1/20.495
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.118
???
IGC501.072
???
LC50FM5.08
???
LC50DM9.794
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???