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CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Optimized 10
CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1C(C)C
C12H22N2O6
MolWeight290.15
TPSA128.12
logP-0.61
QED0.43
SAscore4.07
Similarity0.71
CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1c1ccc(Cl)cc1
C15H19ClN2O6
MolWeight358.09
TPSA128.12
logP0.17
QED0.5
SAscore3.78
Similarity0.58
CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(C)cc1
C17H23N3O7
MolWeight381.15
TPSA157.22
logP-0.77
QED0.37
SAscore3.63
Similarity0.52
CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1c1ccc(Br)cc1
C14H17BrN2O5
MolWeight372.03
TPSA107.89
logP0.74
QED0.62
SAscore3.72
Similarity0.51
CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(C)(C)c1ccccc1S
C18H26N2O7S
MolWeight414.15
TPSA137.35
logP0.82
QED0.37
SAscore4.26
Similarity0.51
CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)C1(C)C
C10H18N2O5
MolWeight246.12
TPSA107.89
logP-0.54
QED0.5
SAscore4.07
Similarity0.49
CC(=O)NC(=O)[C@H](O)c1ccccc1CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
C18H23N3O9
MolWeight425.14
TPSA194.52
logP-1.1
QED0.25
SAscore4.0
Similarity0.49
CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1C=CC=C1C=CC=CC=CC1
C20H26N2O6
MolWeight390.18
TPSA128.12
logP0.88
QED0.47
SAscore4.8
Similarity0.49
CC(=O)Nc1ccc(SCC(=O)O)cc1CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C18H24N2O9S
MolWeight444.12
TPSA185.65
logP-1.55
QED0.23
SAscore3.87
Similarity0.47
CC(=O)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCC(=O)Nc1ccc(C(C)C)cc1
C20H29N3O8
MolWeight439.2
TPSA166.45
logP-0.12
QED0.33
SAscore3.79
Similarity0.46
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)264.23
???
Molecular Refractivity (MR)56.116
???
Volume223
???
Density1.185
???
pKa7.834
???
Check Acidbase
???
nHA7
???
nHD6
???
nRot2
???
nRing1
???
MaxRing6
???
nHet9
???
fChar0
???
nRig8
???
Flexibility0.25
???
Stereo Centers5
???
TPSA148.35
???
logS-0.384
???
logP-3.368
???
Medicinal Chemistry
QED0.305
???
SAscore3.795
???
SCscore2.787
???
Fsp30.778
???
NPscore0.873
???
Lipinski RuleRejected
???
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-0.59
???
MDCK Permeability-5.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB21.130%
???
VD0.674
???
BBB Penetration-
???
Fu86.142%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.41
???
T1/20.079
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity++
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.435
???
IGC50-0.499
???
LC50FM2.897
???
LC50DM7.931
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???