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C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13C
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13C
Optimized 10
C[C@@]12CC[C@@H](O)CC1=C[C@@H](O)[C@H]1[C@@H](C=CC(=O)O)[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
C23H34O5
MolWeight390.24
TPSA97.99
logP1.74
QED0.43
SAscore4.75
Similarity0.75
C[C@@]12CC[C@H](O)CC1=C[C@H](O)[C@H]1[C@@H](CC[C@]3(C)[C@@H](O)CC[C@H]13)C2
C20H32O3
MolWeight320.24
TPSA60.69
logP2.35
QED0.6
SAscore4.72
Similarity0.74
C[C@]12C=C[CH][C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3[C@@H](O)C=C1C[C@@H](O)CC2
C22H33O3
MolWeight345.24
TPSA60.69
logP2.29
QED0.59
SAscore5.47
Similarity0.68
C[C@]12CC[C@@H]3[CH]CC[C@]4(C)CC[C@H](O)CC4=C[C@H](O)[C@H]3[C@@H]1CC[C@@H]2O
C22H35O3
MolWeight347.26
TPSA60.69
logP2.61
QED0.59
SAscore5.41
Similarity0.68
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13CO[SH]1(=O)CC1
C21H34O5S
MolWeight398.21
TPSA86.99
logP0.76
QED0.33
SAscore5.49
Similarity0.66
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](O)C=C1C[C@@H](O)C=C2C[C@@H](O)CC[C@@]2(C)[C@@H]13
C24H36O4
MolWeight388.26
TPSA80.92
logP1.82
QED0.48
SAscore5.07
Similarity0.65
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](O)C=C1C[C@H](O)CC[C@@]13c1ccccc1
C24H32O3
MolWeight368.24
TPSA60.69
logP2.39
QED0.66
SAscore4.41
Similarity0.64
CC1=CC=C[C@@H]1OC[C@]12CC[C@@H](O)CC1=C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
C25H36O4
MolWeight400.26
TPSA69.92
logP3.43
QED0.63
SAscore5.11
Similarity0.62
C[C@]12CC[C@@H]3[C@@H]([C@@H]1CCC2=O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]1(C)[C@@H]3O
C20H30O4
MolWeight334.21
TPSA77.76
logP0.62
QED0.59
SAscore4.68
Similarity0.61
CCC1=CC[C@@H]2[C@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
C21H32O2
MolWeight316.24
TPSA40.46
logP3.73
QED0.71
SAscore4.55
Similarity0.6
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)306.45
???
Molecular Refractivity (MR)85.106
???
Volume298
???
Density1.028
???
pKa7.649
???
Check Acidbase
???
nHA3
???
nHD3
???
nRot0
???
nRing4
???
MaxRing17
???
nHet3
???
fChar0
???
nRig20
???
Flexibility0.0
???
Stereo Centers8
???
TPSA60.69
???
logS-3.218
???
logP2.642
???
Medicinal Chemistry
QED0.603
???
SAscore4.335
???
SCscore2.764
???
Fsp30.895
???
NPscore3.025
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.954
???
MDCK Permeability-4.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB82.468%
???
VD0.839
???
BBB Penetration+
???
Fu40.535%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL0.989
???
T1/20.83
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.147
???
IGC501.494
???
LC50FM5.29
???
LC50DM9.947
???
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---
???