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C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
C[C@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
Optimized 10
C[C@@H]1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@H](O[C@H]3[CH][C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H]2[C@H]1F
C17H24FO9
MolWeight391.37
TPSA145.91
logP-1.06
QED0.41
SAscore5.43
Similarity0.66
O=C(O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2C(O)O)[C@@H]2C(=O)[C@H](O)C[C@@H]12
C16H22O12
MolWeight406.34
TPSA203.44
logP-3.74
QED0.22
SAscore5.17
Similarity0.58
O=C(O)[C@H]1C[C@H]2C[C@H](CC[C@H]1O)OC=C2O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C17H26O10
MolWeight390.39
TPSA166.14
logP-1.71
QED0.33
SAscore5.6
Similarity0.5
COC(=O)[C@H]1C[C@H](O)C[C@@H]2C(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)[C@H]12
C18H28O10
MolWeight404.41
TPSA166.14
logP-1.6
QED0.3
SAscore4.94
Similarity0.48
COC(=O)[C@@H]1C(C)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC)[C@@H](C)[C@H]1O
C17H28O10
MolWeight392.4
TPSA144.14
logP-1.5
QED0.41
SAscore4.73
Similarity0.48
COC1(O)C[C@@H]2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)=C21
C15H20O11
MolWeight376.31
TPSA175.37
logP-2.63
QED0.28
SAscore5.07
Similarity0.47
CC1=C(C(=O)O)[C@@H]2C[C@H](C)C(C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C[C@@H]2[C@H]1O
C19H28O8
MolWeight384.43
TPSA147.68
logP-0.81
QED0.34
SAscore5.02
Similarity0.45
CC1(C)C2=C(C(=O)O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@H]1O
C16H22O9
MolWeight358.34
TPSA156.91
logP-1.9
QED0.34
SAscore4.83
Similarity0.45
CN[C@H]1[C@H](C=CC2=CC2)COC(C(=O)O)=C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C19H27NO9
MolWeight413.42
TPSA157.94
logP-1.74
QED0.28
SAscore5.12
Similarity0.43
Cc1ccccc1[C@@H]1CC(=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C
C19H26O7
MolWeight366.41
TPSA116.45
logP-0.13
QED0.59
SAscore4.2
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)376.36
???
Molecular Refractivity (MR)82.212
???
Volume319
???
Density1.18
???
pKa6.077
???
Check Acidacid
???
nHA9
???
nHD6
???
nRot4
???
nRing3
???
MaxRing9
???
nHet10
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers10
???
TPSA166.14
???
logS-0.025
???
logP-2.239
???
Medicinal Chemistry
QED0.316
???
SAscore4.729
???
SCscore2.462
???
Fsp30.812
???
NPscore2.93
???
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-0.088
???
MDCK Permeability-3.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB31.593%
???
VD0.355
???
BBB Penetration---
???
Fu49.561%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.332
???
T1/20.932
???
Toxicity
hERG Blockers-
???
H-HT--
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.164
???
IGC501.463
???
LC50FM4.164
???
LC50DM6.65
???
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 Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???