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CC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
CC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
Optimized 10
CC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])c(-c2ccc(Cl)cc2)c1
C17H17ClN2O5
MolWeight364.08
TPSA112.7
logP2.29
QED0.54
SAscore3.01
Similarity0.55
CC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])c2ccccc12
C15H16N2O5
MolWeight304.11
TPSA112.7
logP1.01
QED0.57
SAscore3.05
Similarity0.54
CC(=O)N[C@H](CO)[C@H](O)c1ccccc1CC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
C22H27N3O8
MolWeight461.18
TPSA182.26
logP0.38
QED0.2
SAscore3.71
Similarity0.53
CC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)c1ccccc1
C17H18N2O7S
MolWeight394.08
TPSA146.84
logP0.89
QED0.47
SAscore3.18
Similarity0.51
CC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1[C@H]1C=CC=C(C)CO1
C18H22N2O6
MolWeight362.15
TPSA121.93
logP1.27
QED0.52
SAscore4.14
Similarity0.49
CC(=O)N[C@H](CO)[C@H](O)c1ccc(N(C(=O)OC(C)(C)C)C2CC2)cc1
C19H28N2O5
MolWeight364.2
TPSA99.1
logP2.04
QED0.72
SAscore3.23
Similarity0.48
CC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1CC(=O)NS(=O)(=O)C1CC1
C16H21N3O8S
MolWeight415.1
TPSA175.94
logP-0.12
QED0.3
SAscore3.53
Similarity0.45
CC(=O)N[C@H](CO)[C@H](O)c1ccc(O)c(NC(=O)c2ccc(F)cc2)c1
C18H19FN2O5
MolWeight362.13
TPSA118.89
logP0.94
QED0.5
SAscore2.89
Similarity0.43
CC(=O)N[C@H](CO)[C@H](O)c1ccc(Cl)cc1CC(=O)N[C@H](CO)c1ccc(Cl)cc1
C21H24Cl2N2O5
MolWeight454.11
TPSA118.89
logP1.94
QED0.4
SAscore3.43
Similarity0.38
CC(=O)N[C@H](CO)c1ccc(Cl)cc1CC(=O)N(C)c1ccc(CO)cc1
C20H23ClN2O4
MolWeight390.13
TPSA89.87
logP1.53
QED0.68
SAscore2.88
Similarity0.27
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)254.24
???
Molecular Refractivity (MR)62.747
???
Volume224
???
Density1.135
???
pKa9.386
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot5
???
nRing1
???
MaxRing6
???
nHet7
???
fChar0
???
nRig8
???
Flexibility0.625
???
Stereo Centers2
???
TPSA112.7
???
logS-1.201
???
logP0.125
???
Medicinal Chemistry
QED0.51
???
SAscore2.865
???
SCscore2.563
???
Fsp30.364
???
NPscore-0.228
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.339
???
MDCK Permeability-2.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB30.442%
???
VD0.903
???
BBB Penetration--
???
Fu68.558%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.627
???
T1/20.43
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.309
???
IGC500.118
???
LC50FM3.919
???
LC50DM9.609
???
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---
???