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C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Optimized 10
C[C@H]1O[C@H](O)[C@H](CO)[C@@H](N[C@H]2C=C(CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2O)[C@@H]1c1ccccc1
C25H37NO11
MolWeight527.24
TPSA201.56
logP-1.48
QED0.15
SAscore5.21
Similarity0.36
C[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](N[C@@H]3Oc4cc(O)cc(CO)c43)[C@@H]2O)[C@@H](O)[C@@H]1O
C20H29NO11
MolWeight459.17
TPSA190.56
logP-1.27
QED0.21
SAscore5.0
Similarity0.29
[CH]CC(=C[CH]O[C@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@@H]1CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
C18H29O11
MolWeight421.17
TPSA178.53
logP-1.73
QED0.2
SAscore5.32
Similarity0.28
C[C@H]1O[C@H](CO)[C@@H](N2[CH]C=C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2)[C@H](O)[C@@H]1O
C18H30NO10
MolWeight420.19
TPSA172.54
logP-1.83
QED0.23
SAscore5.12
Similarity0.26
C[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2Oc2ccccc2)[C@@H]1O
C18H26O9
MolWeight386.16
TPSA138.07
logP-1.04
QED0.39
SAscore4.13
Similarity0.26
C[C@H]1O[C@H](CO)[C@@H](N[C@H]2C=C(CO)[C@H](O)[C@@H](OC(F)(F)F)[C@@H]2O)[C@@H](O)[C@@H]1O
C15H24F3NO8
MolWeight403.15
TPSA151.87
logP-1.48
QED0.24
SAscore5.11
Similarity0.25
C[C@H]1O[C@H](CO)[C@@H](Oc2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)[C@@H]1C1CC1
C21H30O9
MolWeight426.19
TPSA138.07
logP0.16
QED0.39
SAscore4.34
Similarity0.24
C[C@H]1O[C@H](O)[C@H](CO)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N[CH]c1ccccc1F
C19H27FNO8
MolWeight416.17
TPSA140.87
logP-0.86
QED0.31
SAscore4.78
Similarity0.23
C[C@H]1O[C@H](CO)[C@@H](O[CH]C=C(C=CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1c1ccccc1
C23H31O10
MolWeight467.19
TPSA158.3
logP0.84
QED0.21
SAscore5.06
Similarity0.23
C[C@H]1O[C@H](CO)[C@@H](O[C@@H]2[CH][C@H](Oc3c(O)cc(CO)cc3O)[C@@H](CO)O2)[C@H](O)[C@@H]1O
C19H27O11
MolWeight431.16
TPSA178.53
logP-0.9
QED0.26
SAscore4.83
Similarity0.23
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)969.89
???
Molecular Refractivity (MR)203.002
???
Volume802
???
Density1.209
???
pKa5.127
???
Check Acidbase
???
nHA29
???
nHD20
???
nRot15
???
nRing6
???
MaxRing6
???
nHet29
???
fChar0
???
nRig36
???
Flexibility0.417
???
Stereo Centers29
???
TPSA479.47
???
logS-0.529
???
logP-12.916
???
Medicinal Chemistry
QED0.068
???
SAscore6.449
???
SCscore4.143
???
Fsp30.946
???
NPscore1.318
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.674
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB9.961%
???
VD0.407
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.31
???
T1/20.003
???
Toxicity
hERG Blockers+
???
H-HT-
???
DILI--
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization---
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.661
???
IGC500.92
???
LC50FM4.316
???
LC50DM2.457
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???