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O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
Optimized 10
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H](O)[C@H]2O)cc1
C13H17NO9
MolWeight331.09
TPSA162.75
logP-0.71
QED0.31
SAscore3.54
Similarity0.92
O=[N+]([O-])c1ccc(Cc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2[N+](=O)[O-])cc1
C19H20N2O10
MolWeight436.11
TPSA185.66
logP0.98
QED0.35
SAscore3.67
Similarity0.63
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2c2ccc(Cl)cc2)cc1
C18H18ClNO7
MolWeight395.08
TPSA122.29
logP2.43
QED0.52
SAscore3.55
Similarity0.63
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)C2c2ccccc2F)cc1
C18H18FNO7
MolWeight379.11
TPSA122.29
logP1.87
QED0.53
SAscore3.61
Similarity0.63
C[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H]1F
C12H14FNO5
MolWeight271.09
TPSA81.83
logP1.95
QED0.66
SAscore3.56
Similarity0.63
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](c3ccc(F)c(F)c3)[C@H]2O)cc1
C18H17F2NO7
MolWeight397.1
TPSA122.29
logP1.64
QED0.52
SAscore3.7
Similarity0.61
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2Cc2ccc(F)cc2)cc1
C19H20FNO7
MolWeight393.12
TPSA122.29
logP1.99
QED0.5
SAscore3.57
Similarity0.61
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1-c1ccc(Cl)cc1
C18H18ClNO8
MolWeight411.07
TPSA142.52
logP1.38
QED0.42
SAscore3.51
Similarity0.6
O=[N+]([O-])C=C1C=CCC(Oc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)=C1
C19H21NO9
MolWeight407.12
TPSA151.75
logP1.1
QED0.38
SAscore4.35
Similarity0.59
O=[N+]([O-])C=CC1=C(Oc2ccc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)[C@@H]3O)cc2)CC=C1
C19H21NO9
MolWeight407.12
TPSA151.75
logP1.03
QED0.37
SAscore4.35
Similarity0.59
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)301.25
???
Molecular Refractivity (MR)67.492
???
Volume247
???
Density1.22
???
pKa8.359
???
Check Acidbase
???
nHA8
???
nHD4
???
nRot4
???
nRing2
???
MaxRing6
???
nHet9
???
fChar0
???
nRig13
???
Flexibility0.308
???
Stereo Centers5
???
TPSA142.52
???
logS-1.506
???
logP-1.227
???
Medicinal Chemistry
QED0.4
???
SAscore3.366
???
SCscore1.373
???
Fsp30.5
???
NPscore1.06
???
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 Permeability-0.34
???
MDCK Permeability-2.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB67.111%
???
VD1.168
???
BBB Penetration---
???
Fu56.771%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.477
???
T1/20.442
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.41
???
IGC500.725
???
LC50FM3.406
???
LC50DM7.453
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???