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COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Optimized 10
COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1C=CC=C(C)C
C14H23NO6
MolWeight301.15
TPSA108.25
logP0.35
QED0.54
SAscore4.38
Similarity0.58
COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NCc1ccc(F)cc1
C15H21FN2O6
MolWeight344.14
TPSA120.28
logP-0.32
QED0.47
SAscore3.67
Similarity0.5
COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1c1ccccc1
C13H17NO5
MolWeight267.11
TPSA88.02
logP0.48
QED0.73
SAscore3.54
Similarity0.48
COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(Cl)cc1C(C)C
C17H24ClNO7
MolWeight389.12
TPSA117.48
logP1.76
QED0.59
SAscore3.84
Similarity0.47
COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCOC=Nc1ccccc1
C16H22N2O8
MolWeight370.14
TPSA139.07
logP0.35
QED0.22
SAscore4.22
Similarity0.46
COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1C1(C)CCCCCC1
C15H27NO5
MolWeight301.19
TPSA88.02
logP1.44
QED0.69
SAscore3.91
Similarity0.45
COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCOC1=Nc2c(CO)cccc21
C17H22N2O9
MolWeight398.13
TPSA159.3
logP-0.34
QED0.37
SAscore4.49
Similarity0.45
COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1c1ccc(OC)c2ccccc12
C19H23NO7
MolWeight377.15
TPSA117.48
logP0.83
QED0.62
SAscore3.75
Similarity0.44
COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCOC(=O)NC1CCCCC1
C16H28N2O9
MolWeight392.18
TPSA155.81
logP0.03
QED0.36
SAscore3.97
Similarity0.44
COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1C=CC1=C(OC)c2ccccc21
C19H23NO7
MolWeight377.15
TPSA117.48
logP0.99
QED0.59
SAscore4.32
Similarity0.44
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)237.21
???
Molecular Refractivity (MR)49.308
???
Volume202
???
Density1.174
???
pKa8.191
???
Check Acidbase
???
nHA7
???
nHD5
???
nRot2
???
nRing1
???
MaxRing6
???
nHet8
???
fChar0
???
nRig7
???
Flexibility0.286
???
Stereo Centers5
???
TPSA128.48
???
logS0.417
???
logP-2.858
???
Medicinal Chemistry
QED0.349
???
SAscore3.743
???
SCscore2.541
???
Fsp30.875
???
NPscore1.3
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.498
???
MDCK Permeability-4.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB16.890%
???
VD0.988
???
BBB Penetration--
???
Fu89.523%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.571
???
T1/20.026
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity++
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.383
???
IGC50-0.981
???
LC50FM3.081
???
LC50DM8.224
???
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 Rule0 alert(s)
???
Skin Sensitization Rule0 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---
???