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C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
Optimized 10
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC2O
C18H28O2
MolWeight276.21
TPSA40.46
logP3.05
QED0.67
SAscore4.12
Similarity0.83
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](C3CC3)CC[C@H]12
C22H34O
MolWeight314.26
TPSA20.23
logP5.25
QED0.65
SAscore4.08
Similarity0.75
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C2O
C17H26O2
MolWeight262.19
TPSA40.46
logP3.14
QED0.66
SAscore4.34
Similarity0.72
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CN
C21H33NO3
MolWeight347.25
TPSA72.55
logP2.93
QED0.59
SAscore4.21
Similarity0.7
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H](O)[C@]2(O)CC(=O)O
C22H34O5
MolWeight378.24
TPSA97.99
logP2.65
QED0.55
SAscore4.51
Similarity0.68
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccco1
C23H32O2
MolWeight340.24
TPSA33.37
logP5.38
QED0.67
SAscore4.2
Similarity0.68
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)C1CC1
C23H34O3
MolWeight358.25
TPSA46.53
logP4.25
QED0.58
SAscore4.14
Similarity0.67
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O
C19H28O2
MolWeight288.21
TPSA37.3
logP3.52
QED0.69
SAscore3.96
Similarity0.66
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC[C]1CC[C@H](O)C1
C25H39O3
MolWeight387.29
TPSA49.69
logP4.1
QED0.68
SAscore4.72
Similarity0.65
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2c1ccccc1
C25H34O
MolWeight350.26
TPSA20.23
logP5.66
QED0.61
SAscore3.91
Similarity0.65
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)290.45
???
Molecular Refractivity (MR)83.717
???
Volume290
???
Density1.002
???
pKa8.597
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot0
???
nRing4
???
MaxRing17
???
nHet2
???
fChar0
???
nRig20
???
Flexibility0.0
???
Stereo Centers7
???
TPSA40.46
???
logS-3.789
???
logP3.671
???
Medicinal Chemistry
QED0.668
???
SAscore4.041
???
SCscore1.991
???
Fsp30.895
???
NPscore2.786
???
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 Permeability1.197
???
MDCK Permeability-1.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate-
???
HIA+++
???
F20%++
???
F30%++
???
Distribution
PPB75.913%
???
VD1.462
???
BBB Penetration+
???
Fu19.149%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.951
???
T1/20.895
???
Toxicity
hERG Blockers+
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.013
???
IGC501.384
???
LC50FM5.442
???
LC50DM10.37
???
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---
???