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O=C(O)c1cccnc1C(=O)O
O=C(O)c1cccnc1C(=O)O
Optimized 10
O=C(O)c1cccnc1C(=O)OF
C7H4FNO4
MolWeight185.01
TPSA76.49
logP1.01
QED0.74
SAscore2.47
Similarity0.68
O=C(O)c1cccnc1C(=O)c1cccs1
C11H7NO3S
MolWeight233.01
TPSA67.26
logP1.73
QED0.82
SAscore2.12
Similarity0.54
O=C(O)c1cccnc1C(=O)OOC(O)C1=C2C=C21
C12H7NO6
MolWeight261.03
TPSA105.95
logP0.81
QED0.45
SAscore3.68
Similarity0.5
O=C(O)c1cccnc1C(=O)OOC1(O)C=CC=C1
C12H9NO6
MolWeight263.04
TPSA105.95
logP1.19
QED0.47
SAscore3.29
Similarity0.49
O=C(O)c1cccnc1C(=O)Oc1ccccc1
C13H9NO4
MolWeight243.05
TPSA76.49
logP1.89
QED0.66
SAscore1.8
Similarity0.48
O=C(O)c1cccnc1C(=O)Oc1ccc2cc1-2
C13H7NO4
MolWeight241.04
TPSA76.49
logP2.0
QED0.56
SAscore2.08
Similarity0.48
O=C(O)c1cc(Cl)ccc1-c1ncccc1C(=O)O
C13H8ClNO4
MolWeight277.01
TPSA87.49
logP2.99
QED0.9
SAscore1.99
Similarity0.47
O=C(O)c1cccnc1C(=O)OOC1C=C2C=CN21
C12H8N2O5
MolWeight260.04
TPSA88.96
logP1.52
QED0.64
SAscore3.99
Similarity0.46
O=C(O)c1cccnc1C(=O)OOC1(O)c2cccnc21
C13H8N2O6
MolWeight288.04
TPSA118.84
logP0.28
QED0.47
SAscore3.5
Similarity0.44
O=C(O)c1cccnc1C(=O)OOC(O)c1cccnc1CO
C14H12N2O7
MolWeight320.06
TPSA139.07
logP0.44
QED0.39
SAscore3.4
Similarity0.41
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)167.12
???
Molecular Refractivity (MR)38.156
???
Volume135
???
Density1.238
???
pKa7.137
???
Check Acidacid
???
nHA3
???
nHD2
???
nRot2
???
nRing1
???
MaxRing6
???
nHet5
???
fChar0
???
nRig8
???
Flexibility0.25
???
Stereo Centers0
???
TPSA87.49
???
logS-1.145
???
logP0.478
???
Medicinal Chemistry
QED0.668
???
SAscore1.878
???
SCscore1.802
???
Fsp30.0
???
NPscore-0.567
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule1 alert(s)
???
Absorption
Caco-2 Permeability0.987
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB43.479%
???
VD0.213
???
BBB Penetration--
???
Fu34.281%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.953
???
T1/20.019
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.05
???
IGC50-1.048
???
LC50FM2.064
???
LC50DM8.346
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???