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O=C1O[C@@H]2C=C(CO)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C1[C@@H]23
O=C1O[C@@H]2C=C(CO)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C1[C@@H]23
Optimized 10
O=C1OC=C2[CH]C=C3O[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C1[C@@H]3C2O
C17H19O10
MolWeight383.33
TPSA155.14
logP-2.4
QED0.33
SAscore6.12
Similarity0.5
C=CCN[C@@H]1C=C(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(=O)C1C
C17H27NO9
MolWeight389.4
TPSA157.94
logP-2.62
QED0.2
SAscore4.94
Similarity0.49
O=C1OC(CO)=C/C1=C/[C@@H]1C2=CC=C2[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C18H20O9
MolWeight380.35
TPSA145.91
logP-1.97
QED0.27
SAscore5.14
Similarity0.47
C[C@@H]1OC2[CH][C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC(=O)C1=NC=C2C#N
C16H19N2O9
MolWeight383.33
TPSA171.06
logP-2.47
QED0.38
SAscore6.03
Similarity0.45
O=C(O)[C@H]1CCC2=C[C@H]([C@@H]3OC=C[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C21
C19H24O9
MolWeight396.39
TPSA145.91
logP-0.94
QED0.4
SAscore5.13
Similarity0.43
O=C1O[C@@H]2C[C@H](CO)N(c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)C12
C18H23NO9
MolWeight397.38
TPSA149.15
logP-2.27
QED0.34
SAscore4.42
Similarity0.42
C=C[C@@H]1C[C@H](O)[C@@H]2C3=C1C(=O)OC3=CC(OC)[C@H]2O[C@@H]1OC(CO)[C@H](O)[C@H]1O
C19H24O9
MolWeight396.39
TPSA134.91
logP-1.24
QED0.33
SAscore5.22
Similarity0.41
C[C@@H]1OC=C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C1CCc2ccccc21
C21H28O7
MolWeight392.45
TPSA108.61
logP0.45
QED0.59
SAscore4.5
Similarity0.37
CCS(=O)(=O)N1CCO[C@@H]2C=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C[C@@H]21
C16H25NO9S
MolWeight407.44
TPSA145.99
logP-2.32
QED0.39
SAscore4.72
Similarity0.36
C=CCC[C@H]1C=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[CH]OC(=O)C1
C18H25O8
MolWeight369.39
TPSA125.68
logP-0.07
QED0.38
SAscore5.34
Similarity0.36
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)372.33
???
Molecular Refractivity (MR)79.837
???
Volume304
???
Density1.225
???
pKa6.461
???
Check Acidbase
???
nHA10
???
nHD5
???
nRot4
???
nRing4
???
MaxRing10
???
nHet10
???
fChar0
???
nRig20
???
Flexibility0.2
???
Stereo Centers9
???
TPSA155.14
???
logS0.174
???
logP-2.867
???
Medicinal Chemistry
QED0.257
???
SAscore4.967
???
SCscore2.056
???
Fsp30.688
???
NPscore3.095
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.053
???
MDCK Permeability-4.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB37.702%
???
VD0.642
???
BBB Penetration--
???
Fu47.287%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL0.307
???
T1/20.349
???
Toxicity
hERG Blockers-
???
H-HT--
???
DILI--
???
AMES Toxicity+++
???
FDAMDD-
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.423
???
IGC501.018
???
LC50FM4.18
???
LC50DM6.743
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule5 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???