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O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1
O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1
Optimized 10
CC1CC(C(=O)O)=CC(=O)[C@@H](O)[C@H](O)[C@H]1O
C10H14O6
MolWeight230.08
TPSA115.06
logP-1.72
QED0.44
SAscore4.17
Similarity0.6
CC1=C[C@H](O)C(=O)C[C@@H](O)[C@H](O)C(=O)C=C(C(=O)O)C1
C13H16O7
MolWeight284.09
TPSA132.13
logP-1.28
QED0.45
SAscore4.76
Similarity0.54
O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)CC2=C(F)C=CC12
C12H11FO5
MolWeight254.06
TPSA94.83
logP-0.29
QED0.62
SAscore4.5
Similarity0.49
O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1=O
C7H6O6
MolWeight186.02
TPSA111.9
logP-1.46
QED0.4
SAscore3.94
Similarity0.49
CC1(c2ccccc2)CC(C(=O)O)=CC(=O)[C@@H](O)[C@H](O)C1
C16H18O5
MolWeight290.12
TPSA94.83
logP0.61
QED0.76
SAscore3.83
Similarity0.44
O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)c2cc(Cl)ccc2C1
C13H11ClO5
MolWeight282.03
TPSA94.83
logP0.67
QED0.71
SAscore3.55
Similarity0.44
O=C1C=CC=CC(C(=O)O)=CC(=O)[C@@H](O)[C@H](O)CC(Cl)=C1
C14H13ClO6
MolWeight312.04
TPSA111.9
logP-0.59
QED0.65
SAscore4.49
Similarity0.43
O=C(O)C1=CC(=O)[C@H](O)[C@@H](O)C(OC(O)c2ccccc2)C1
C15H16O7
MolWeight308.09
TPSA124.29
logP-0.66
QED0.57
SAscore4.09
Similarity0.42
C=C(Cl)C1=CC(C(=O)OC)C[C@@H](O)[C@H](O)C(=O)C=C1C(=O)O
C14H15ClO7
MolWeight330.05
TPSA121.13
logP-0.37
QED0.63
SAscore4.89
Similarity0.38
O=C(O)C1=C(C(=O)[C@@H](O)CC(F)F)C(=O)[C@@H](O)[C@H](O)C1
C11H12F2O7
MolWeight294.06
TPSA132.13
logP-1.25
QED0.46
SAscore4.34
Similarity0.34
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)172.04
???
Molecular Refractivity (MR)37.36
???
Volume157.11
???
Density1.1
???
Check Acidacid
???
nHA4
???
nHD3
???
nRot1
???
nRing1
???
MaxRing6
???
nHet5
???
fChar0
???
nRig8
???
Flexibility0.12
???
Stereo Centers2
???
TPSA94.83
???
logS-0.236
???
logP-1.287
???
Medicinal Chemistry
QED0.46
???
SAscore3.73
???
SCscore2.169
???
Fsp30.43
???
NPscore1.94
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.339
???
MDCK Permeability-0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB14.637%
???
VD0.341
???
BBB Penetration---
???
Fu95.015%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.778
???
T1/20.024
???
Toxicity
hERG Blockers---
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.04
???
IGC50-0.026
???
LC50FM2.714
???
LC50DM3.274
???
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 Rule4 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???