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Cc1cn([C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)c(=O)[nH]c1=O
Cc1cn([C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)c(=O)[nH]c1=O
Optimized 10
Cc1cn([C@@]23C[C@H](O)[C@@H](CO)[C@H](c4ccccc4)[C@@H]2C3)c(=O)[nH]c1=O
C19H22N2O4
MolWeight342.16
TPSA95.32
logP0.66
QED0.77
SAscore4.25
Similarity0.65
Cc1cc(=O)n([C@]23C[C@@H](O)[C@H](CO)[C@H]2C3)cc1C
C14H19NO3
MolWeight249.14
TPSA62.46
logP0.75
QED0.8
SAscore4.43
Similarity0.63
Cc1cn([C@]2(CO)C[C@H](C)[C@@H](O)C2)c(=O)[nH]c1=O
C12H18N2O4
MolWeight254.13
TPSA95.32
logP-0.88
QED0.65
SAscore4.09
Similarity0.59
Cc1cn([C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)ccc1=O
C13H17NO3
MolWeight235.12
TPSA62.46
logP0.3
QED0.77
SAscore4.75
Similarity0.55
CCc1ccc(N2C[C@@]3(n4cc(C)c(=O)[nH]c4=O)C[C@@H](O)[C@H](CO)[C@@H]3CS2(=O)=O)cc1
C21H27N3O6S
MolWeight449.16
TPSA132.7
logP1.01
QED0.6
SAscore4.42
Similarity0.51
Cc1cc2c(cc1CO)[C@]1(n3cc(C)c(=O)[nH]c3=O)C[C@H](O)[C@@H](CO)[C@H]2C1
C20H24N2O5
MolWeight372.17
TPSA115.55
logP0.51
QED0.62
SAscore5.15
Similarity0.5
Cc1ccc2cc1SC[C@@]1(n3cc(C)c(=O)[nH]c3=O)C[C@H](O)[C@@H](CO)[C@H]2C1
C20H24N2O4S
MolWeight388.15
TPSA95.32
logP1.71
QED0.72
SAscore5.49
Similarity0.49
Cc1cn([C@@]23C[C@H](O)[C@@H](CO)[C@@H]2C3)c(=O)cc1Cc1cn([C@@H]2C[C@H](C)[C@@H](O)C2)c(=O)[nH]1
C23H31N3O5
MolWeight429.23
TPSA120.48
logP0.66
QED0.56
SAscore5.13
Similarity0.47
Cc1cc(CC2[C@@H]3[C@H](CO)[C@@H](O)C[C@]23n2cc(C)c(=O)[nH]c2=O)ccc1O
C20H24N2O5
MolWeight372.17
TPSA115.55
logP0.73
QED0.62
SAscore4.46
Similarity0.46
Cc1cn([C@]23CC(=O)[C@H]2[C@H](CO)[C@@H](O)C3)cc(C)c1=O
C15H19NO4
MolWeight277.13
TPSA79.53
logP0.17
QED0.8
SAscore4.67
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)252.27
???
Molecular Refractivity (MR)63.34
???
Volume222
???
Density1.136
???
pKa9.308
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot2
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig15
???
Flexibility0.133
???
Stereo Centers4
???
TPSA95.32
???
logS-1.946
???
logP-1.067
???
Medicinal Chemistry
QED0.625
???
SAscore4.375
???
SCscore3.578
???
Fsp30.667
???
NPscore1.079
???
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 Permeability0.242
???
MDCK Permeability-3.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB6.162%
???
VD0.641
???
BBB Penetration---
???
Fu83.360%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.338
???
T1/20.434
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI++
???
AMES Toxicity++
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.028
???
IGC50-1.653
???
LC50FM3.447
???
LC50DM9.476
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???