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O=C(O)c1cccc(C(=O)O)n1
O=C(O)c1cccc(C(=O)O)n1
Optimized 10
O=C(O)c1cccc(C(=O)O)nc(C(=O)O)ccc1
C12H9NO6
MolWeight263.04
TPSA124.79
logP1.99
QED0.75
SAscore2.26
Similarity0.63
C=CC=CC(=NOC(O)c1cccc(C(=O)O)n1)C(=O)O
C13H12N2O6
MolWeight292.07
TPSA129.31
logP0.64
QED0.3
SAscore3.97
Similarity0.41
Cc1cccc(C(=O)O)cccc(C(=O)O)c1
C13H12O4
MolWeight232.07
TPSA74.6
logP3.07
QED0.82
SAscore1.86
Similarity0.37
O=C(O)C1=CC=CC(C(=O)O)=NCOC1
C9H9NO5
MolWeight211.05
TPSA96.19
logP-0.05
QED0.67
SAscore4.19
Similarity0.33
O=C(O)c1cccc(C(=O)O)c1OC(O)c1cccc(CO)n1
C15H13NO7
MolWeight319.07
TPSA137.18
logP0.41
QED0.58
SAscore3.09
Similarity0.32
O=C(O)C=CC=CC(=Nc1cccc(C(=O)O)c1)C(=O)O
C14H11NO6
MolWeight289.06
TPSA124.26
logP1.51
QED0.42
SAscore2.9
Similarity0.29
O=C(O)C1=NC(C(=O)O)C=CC=CC=C1
C10H9NO4
MolWeight207.05
TPSA86.96
logP0.45
QED0.7
SAscore4.4
Similarity0.28
CCC1=CC(C(=O)O)=CC=CC(C(=O)O)=NC=CC=C1
C15H15NO4
MolWeight273.1
TPSA86.96
logP2.39
QED0.83
SAscore4.13
Similarity0.26
O=C(O)C1=CC=CC(C(=O)O)C=CC=CC=CC(C(=O)O)=N1
C15H13NO6
MolWeight303.07
TPSA124.26
logP1.06
QED0.72
SAscore4.46
Similarity0.24
O=C1C=CC=CC(C(=O)O)=NC(=O)ONO1
C8H6N2O6
MolWeight226.02
TPSA114.29
logP-0.16
QED0.63
SAscore4.44
Similarity0.21
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)167.12
???
Molecular Refractivity (MR)38.156
???
Volume137
???
Density1.22
???
pKa6.841
???
Check Acidacid
???
nHA3
???
nHD2
???
nRot2
???
nRing1
???
MaxRing6
???
nHet5
???
fChar0
???
nRig8
???
Flexibility0.25
???
Stereo Centers0
???
TPSA87.49
???
logS-1.691
???
logP0.478
???
Medicinal Chemistry
QED0.668
???
SAscore1.89
???
SCscore1.372
???
Fsp30.0
???
NPscore-0.438
???
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 Permeability1.03
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB56.909%
???
VD0.206
???
BBB Penetration--
???
Fu38.990%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.93
???
T1/20.121
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI--
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors-0.031
???
IGC50-0.916
???
LC50FM2.556
???
LC50DM8.463
???
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---
???