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NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
Optimized 10
CC(C)[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1[n+]1cccc(C(N)=O)c1
C15H23N2O5+
MolWeight311.16
TPSA116.89
logP-0.8
QED0.53
SAscore4.23
Similarity0.77
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](c3ccccc3)[C@H]2O)c1
C18H21N2O5+
MolWeight345.14
TPSA116.89
logP-0.57
QED0.56
SAscore3.96
Similarity0.65
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](c3ccc(F)cc3F)[C@H]2O)c1
C17H17F2N2O4+
MolWeight351.12
TPSA96.66
logP0.43
QED0.69
SAscore4.03
Similarity0.57
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](Oc3ccc(C(F)F)cc3)[C@H]2O)c1
C19H21F2N2O6+
MolWeight411.14
TPSA126.12
logP0.18
QED0.5
SAscore4.17
Similarity0.57
NC(=O)c1cccc(-c2ccc[n+]([C@@H]3O[C@H](CO)C(O)[C@H]3O)c2Cl)c1
C17H18ClN2O5+
MolWeight365.09
TPSA116.89
logP-0.35
QED0.45
SAscore3.88
Similarity0.55
NC(=O)c1ccc[n+](-c2ccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c1
C17H19N2O5+
MolWeight331.13
TPSA116.89
logP-0.79
QED0.55
SAscore3.83
Similarity0.55
CO[C@@H]1[C@H](c2ccco2)[C@@H](CO)O[C@H]1[n+]1cccc(C(N)=O)c1
C16H19N2O5+
MolWeight319.13
TPSA98.8
logP0.35
QED0.78
SAscore4.2
Similarity0.52
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1NC(=O)c1ccc[n+](C2CC2)c1
C20H24N4O6+2
MolWeight416.17
TPSA149.87
logP-1.17
QED0.36
SAscore4.45
Similarity0.52
NC(=O)c1ccc[n+]([C@H]2OC[C@@H](CO)O2)c1
C10H13N2O4+
MolWeight225.09
TPSA85.66
logP-1.09
QED0.64
SAscore4.1
Similarity0.52
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1-c1ccc(C(F)F)cc1
C18H19F2N2O5+
MolWeight381.13
TPSA116.89
logP-0.1
QED0.56
SAscore4.04
Similarity0.46
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)255.25
???
Molecular Refractivity (MR)58.164
???
Volume219
???
Density1.166
???
pKa8.031
???
Check Acidbase
???
nHA5
???
nHD4
???
nRot3
???
nRing2
???
MaxRing6
???
nHet7
???
fChar1
???
nRig12
???
Flexibility0.25
???
Stereo Centers4
???
TPSA116.89
???
logS-0.971
???
logP-2.315
???
Medicinal Chemistry
QED0.453
???
SAscore3.869
???
SCscore2.668
???
Fsp30.455
???
NPscore0.937
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.495
???
MDCK Permeability-4.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB0.973%
???
VD1.845
???
BBB Penetration--
???
Fu92.325%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.925
???
T1/20.037
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors-0.154
???
IGC50-0.736
???
LC50FM3.211
???
LC50DM9.131
???
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 Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???