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O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
Optimized 10
O=[N+]([O-])c1cc(S(=O)(=O)c2cc(O)ccc2O)ccc1O
C12H9NO7S
MolWeight311.01
TPSA137.97
logP1.41
QED0.44
SAscore2.36
Similarity0.39
O=[N+]([O-])c1cc(S(=O)(=O)N=C(O)c2cccs2)ccc1O
C11H8N2O6S2
MolWeight327.98
TPSA130.1
logP1.59
QED0.38
SAscore2.63
Similarity0.37
O=[N+]([O-])c1cc(S(=O)(=O)N(CCCO)c2ccncc2)ccc1O
C14H15N3O6S
MolWeight353.07
TPSA133.87
logP1.05
QED0.57
SAscore2.43
Similarity0.32
O=[N+]([O-])c1cc([S+](=O)(O)O)ccc1-c1ccc(O)cc1
C12H10NO6S+
MolWeight296.02
TPSA120.9
logP2.79
QED0.45
SAscore3.22
Similarity0.32
O=[N+]([O-])c1cc(P(=O)(O)O)ccc1-c1cccs1
C10H8NO5PS
MolWeight284.99
TPSA100.67
logP0.98
QED0.51
SAscore2.68
Similarity0.31
O=COc1ccc(S(=O)(=O)n2ccc([N+](=O)[O-])c2O)cc1C(=O)O
C12H8N2O9S
MolWeight356.0
TPSA166.04
logP0.66
QED0.43
SAscore2.9
Similarity0.27
O=[N+]([O-])c1cc(OC2(O)CCOCC2)ccc1Cl
C11H12ClNO5
MolWeight273.04
TPSA81.83
logP1.69
QED0.52
SAscore2.87
Similarity0.26
O=[N+]([O-])c1cc([Si](O)(O)c2ccccc2)cc2c1OCC2
C14H13NO5Si
MolWeight303.06
TPSA92.83
logP0.36
QED0.48
SAscore3.0
Similarity0.25
O=CC(C=Cn1ccc(O)c1O)C=C[N+](=O)[O-]
C10H10N2O5
MolWeight238.06
TPSA105.6
logP0.3
QED0.45
SAscore4.67
Similarity0.22
O=CC(C=COCOc1ccc(O)o1)C=C[N+](=O)[O-]
C11H11NO7
MolWeight269.05
TPSA112.04
logP1.03
QED0.19
SAscore4.82
Similarity0.19
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)263.04
???
Molecular Refractivity (MR)45.273
???
Volume171
???
Density1.538
???
pKa9.093
???
Check Acidacid
???
nHA4
???
nHD3
???
nRot2
???
nRing1
???
MaxRing6
???
nHet8
???
fChar0
???
nRig8
???
Flexibility0.25
???
Stereo Centers0
???
TPSA120.9
???
logS-2.419
???
logP-1.139
???
Medicinal Chemistry
QED0.352
???
SAscore3.15
???
SCscore1.517
???
Fsp30.0
???
NPscore-0.415
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.295
???
MDCK Permeability-3.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB65.062%
???
VD0.418
???
BBB Penetration---
???
Fu95.925%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.421
???
T1/20.04
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.566
???
IGC500.062
???
LC50FM4.36
???
LC50DM8.492
???
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 Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???