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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(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)n1ccc2ccccc21
C15H11NO4
MolWeight269.07
TPSA82.69
logP2.28
QED0.63
SAscore2.43
Similarity0.56
O=C1c2ccccc2N1C(=O)c1c(O)cc(O)cc1O
C14H9NO5
MolWeight271.05
TPSA98.07
logP1.48
QED0.68
SAscore2.45
Similarity0.55
O=C(c1c(O)cc(O)cc1N=C1C=CC=COO1)n1cccc1
C16H12N2O5
MolWeight312.07
TPSA93.28
logP2.28
QED0.83
SAscore3.91
Similarity0.53
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)n1cc(O)cc1OC(O)n1cccc1
C16H14N2O7
MolWeight346.08
TPSA137.31
logP0.62
QED0.45
SAscore3.97
Similarity0.53
O=C(c1c(O)cc(O)cc1O)n1ccc2c1C=CCC2
C15H13NO4
MolWeight271.08
TPSA82.69
logP2.26
QED0.74
SAscore3.2
Similarity0.52
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)n1ccc(-c2ccc(O)cc2)c1
C17H13NO5
MolWeight311.08
TPSA102.92
logP2.08
QED0.58
SAscore2.64
Similarity0.5
O=C(Nc1ccc(Cl)cc1)c1c(O)cc(O)cc1O
C13H10ClNO4
MolWeight279.03
TPSA89.79
logP2.98
QED0.68
SAscore1.94
Similarity0.45
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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---
???