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CO[C@H](C(=O)CO)[C@H](O)[C@H](O)CO
CO[C@H](C(=O)CO)[C@H](O)[C@H](O)CO
Optimized 10
CO[C@H](C(=O)CO)[C@H](O)[C@H](O)C(C)(C)COC[CH]O
C12H23O7
MolWeight279.14
TPSA116.45
logP-0.6
QED0.37
SAscore4.63
Similarity0.49
CO[C@H](C(=O)CO)[C@H](O)[C@H](O)COCOC(=O)C1CC1
C12H20O8
MolWeight292.12
TPSA122.52
logP-1.02
QED0.25
SAscore3.83
Similarity0.48
CO[C@H](C(=O)CO)[C@H](O)[C@H](O)c1ccccc1
C12H16O5
MolWeight240.1
TPSA86.99
logP-0.18
QED0.63
SAscore3.36
Similarity0.46
CO[C@H](C(=O)CO)[C@H](O)c1ccccc1C1CC1
C14H18O4
MolWeight250.12
TPSA66.76
logP1.22
QED0.8
SAscore3.33
Similarity0.32
CO[C@H](C(=O)CO)[C@H](O)c1ccc(Cl)cc1CO[C@H](C(=O)CO)[C@H](O)C1CC1
C19H25ClO8
MolWeight416.12
TPSA133.52
logP0.59
QED0.38
SAscore4.31
Similarity0.32
CO[C@H](C(=O)CO)[C@H](O)C=CC=C1CCC2=CC=CC21
C16H20O4
MolWeight276.14
TPSA66.76
logP1.44
QED0.77
SAscore4.82
Similarity0.29
CO[C@H](C(=O)CO)[C@H](O)c1ccc(Cl)cc1COC1CCCC1
C17H23ClO5
MolWeight342.12
TPSA75.99
logP2.47
QED0.76
SAscore3.48
Similarity0.28
CO[C@H](C(=O)CO)[C@H]1C=CC=C(C)CO1
C11H16O4
MolWeight212.1
TPSA55.76
logP-0.14
QED0.74
SAscore4.39
Similarity0.23
COC(=O)[C@@H](OC)[C@H](O)c1ccccc1CO[C@H]1C=CC=C(C)COC1
C20H26O6
MolWeight362.17
TPSA74.22
logP1.97
QED0.75
SAscore4.08
Similarity0.15
CO[C@H](C=C1CC1)[C@H](O)c1ccccc1
C13H16O2
MolWeight204.12
TPSA29.46
logP2.32
QED0.76
SAscore3.28
Similarity0.12
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)194.18
???
Molecular Refractivity (MR)41.989
???
Volume174
???
Density1.116
???
pKa8.133
???
Check Acidbase
???
nHA6
???
nHD4
???
nRot6
???
nRing0
???
MaxRing0
???
nHet6
???
fChar0
???
nRig1
???
Flexibility6.0
???
Stereo Centers3
???
TPSA107.22
???
logS0.371
???
logP-2.723
???
Medicinal Chemistry
QED0.366
???
SAscore3.779
???
SCscore2.151
???
Fsp30.857
???
NPscore1.613
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.183
???
MDCK Permeability-4.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB8.972%
???
VD0.595
???
BBB Penetration---
???
Fu100.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.728
???
T1/20.092
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.489
???
IGC50-1.116
???
LC50FM2.773
???
LC50DM8.528
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???