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O=C(O)Cc1cccc([N+](=O)[O-])c1
O=C(O)Cc1cccc([N+](=O)[O-])c1
Optimized 10
O=C(O)Cc1cccc(O)c1OC(O)Cc1cccc([N+](=O)[O-])c1
C16H15NO7
MolWeight333.08
TPSA130.13
logP1.71
QED0.4
SAscore2.96
Similarity0.49
CC(Cc1cccc([N+](=O)[O-])c1)Cc1c(CC(=O)O)cccc1C(=O)O
C19H19NO6
MolWeight357.12
TPSA117.74
logP2.82
QED0.55
SAscore2.79
Similarity0.45
O=C(O)Cc1cccc([N+]([O-])Oc2c(CC(=O)O)cccc2C(=O)O)c1
C17H14NO8
MolWeight360.07
TPSA150.09
logP0.9
QED0.6
SAscore2.69
Similarity0.41
O=C(O)Cc1cccc([N+](=O)[O-])c1OC(O)C1C=C1
C12H11NO6
MolWeight265.06
TPSA109.9
logP0.88
QED0.34
SAscore3.38
Similarity0.41
O=C(O)Cc1cccc([N+](=O)[O-])c1-c1ccccc1
C14H11NO4
MolWeight257.07
TPSA80.44
logP2.76
QED0.67
SAscore1.93
Similarity0.4
O=C(O)Cc1cccc([N+](=O)[O-])c1OC1(O)C=CC=C1
C13H11NO6
MolWeight277.06
TPSA109.9
logP1.79
QED0.48
SAscore3.12
Similarity0.38
O=C(O)Cc1cccc([N+](=O)[O-])c1O[N+]([O-])Cc1cccc(O)c1
C15H13N2O7
MolWeight333.07
TPSA138.86
logP1.82
QED0.58
SAscore2.89
Similarity0.38
O=C(O)Cc1cccc([N+](=O)[O-])c1O[N+]([O-])C1=CC=CC1
C13H11N2O6
MolWeight291.06
TPSA118.63
logP1.52
QED0.63
SAscore3.36
Similarity0.37
O=C(O)Cc1cccc(C(=O)O)c1F
C9H7FO4
MolWeight198.03
TPSA74.6
logP1.05
QED0.76
SAscore1.96
Similarity0.36
O=C(O)Cc1cccc([N+](=O)O)c1OC1CC=CC=C1O
C14H14NO6+
MolWeight292.08
TPSA107.07
logP2.61
QED0.72
SAscore3.81
Similarity0.31
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)181.15
???
Molecular Refractivity (MR)44.436
???
Volume153
???
Density1.184
???
pKa7.889
???
Check Acidacid
???
nHA3
???
nHD1
???
nRot3
???
nRing1
???
MaxRing6
???
nHet5
???
fChar0
???
nRig8
???
Flexibility0.375
???
Stereo Centers0
???
TPSA80.44
???
logS-1.485
???
logP1.222
???
Medicinal Chemistry
QED0.561
???
SAscore1.714
???
SCscore1.441
???
Fsp30.125
???
NPscore-1.19
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.072
???
MDCK Permeability-1.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB70.189%
???
VD0.473
???
BBB Penetration-
???
Fu40.963%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.273
???
T1/20.055
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors-0.145
???
IGC50-0.811
???
LC50FM3.462
???
LC50DM8.714
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???