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O=C(c1c(O)cc(O)cc1O)n1cccc1
O=C(c1c(O)cc(O)cc1O)n1cccc1
Optimized 10
O=C(c1c(O)cc(-n2cc(O)ccc2=O)cc1O)n1cccc1
C16H12N2O5
MolWeight312.07
TPSA104.69
logP0.6
QED0.66
SAscore3.02
Similarity0.61
O=C(c1c(O)cc(O)cc1O)n1cccc1Cl
C11H8ClNO4
MolWeight253.01
TPSA82.69
logP1.36
QED0.73
SAscore2.88
Similarity0.61
O=C(c1c(O)cc(O)cc1-n1cc(O)cc1OO)n1cccc1
C15H12N2O6
MolWeight316.07
TPSA117.08
logP1.23
QED0.43
SAscore3.61
Similarity0.59
O=C(c1c(O)cc(O)cc1O)n1ccc(C(=O)n2cccc2O)c1
C16H12N2O6
MolWeight328.07
TPSA124.92
logP0.9
QED0.56
SAscore3.23
Similarity0.53
O=C(c1c(O)cc(O)cc1O)n1c(=O)[nH]c2ccccc21
C14H10N2O5
MolWeight286.06
TPSA115.55
logP1.42
QED0.54
SAscore2.56
Similarity0.52
O=C(c1c(O)cc(O)cc1S(=O)(=O)Nc1ccccc1)n1cccc1
C17H14N2O5S
MolWeight358.06
TPSA108.63
logP2.56
QED0.66
SAscore2.62
Similarity0.5
O=C1N=C(c2ccccc2)N1C(=O)c1c(O)cc(O)cc1O
C15H10N2O5
MolWeight298.06
TPSA110.43
logP1.93
QED0.78
SAscore2.77
Similarity0.5
O=C(c1c(O)cc(O)cc1O)n1ccc(-c2ccc(O)cc2)c1
C17H13NO5
MolWeight311.08
TPSA102.92
logP2.08
QED0.58
SAscore2.64
Similarity0.5
O=C(c1c(O)ccnc1C(=O)n1cc(O)cc1O)n1cccc1
C15H11N3O5
MolWeight313.07
TPSA117.58
logP-0.29
QED0.65
SAscore3.52
Similarity0.5
O=C(c1c(O)cc(O)cc1O)n1cccc1Oc1ccc(O)cc1Cl
C17H12ClNO6
MolWeight361.04
TPSA112.15
logP3.09
QED0.57
SAscore2.87
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)219.2
???
Molecular Refractivity (MR)55.597
???
Volume183
???
Density1.198
???
pKa7.774
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot1
???
nRing2
???
MaxRing6
???
nHet5
???
fChar0
???
nRig12
???
Flexibility0.083
???
Stereo Centers0
???
TPSA82.69
???
logS-2.518
???
logP1.293
???
Medicinal Chemistry
QED0.675
???
SAscore2.784
???
SCscore2.161
???
Fsp30.0
???
NPscore0.36
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.84
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB69.336%
???
VD0.649
???
BBB Penetration--
???
Fu42.350%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL1.071
???
T1/20.678
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.369
???
IGC500.616
???
LC50FM4.137
???
LC50DM9.801
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???