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CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
Optimized 10
CC(=O)OCC1=COC=NC2=CC(=O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12
C18H21NO10
MolWeight411.36
TPSA164.34
logP-1.73
QED0.38
SAscore5.09
Similarity0.5
CC(=O)OCC1=CC=CC2OC(=O)C3=CO[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H]1O4)[C@@H]32
C19H22O9
MolWeight394.38
TPSA109.75
logP0.34
QED0.68
SAscore6.42
Similarity0.45
CC(=O)OCC1=C[C@@H]2Oc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3N1C2=O
C18H19NO9
MolWeight393.35
TPSA134.99
logP-0.94
QED0.54
SAscore5.07
Similarity0.42
CC(=O)OC[C@H]1OC(=O)c2ccc(O)cc2[C@@H]1O[C@@H]1O[C@H](OO)[C@@H](O)[C@H](O)[C@H]1O
C17H20O12
MolWeight416.34
TPSA181.44
logP-1.19
QED0.22
SAscore4.5
Similarity0.42
CCc1cocc1C(=O)OC1C[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1
C18H26O10
MolWeight402.4
TPSA159.05
logP-1.29
QED0.36
SAscore4.61
Similarity0.4
CC(=O)OC[C@H](O)C1=Cc2nc(=O)c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c1c2-3
C18H19NO10
MolWeight409.35
TPSA175.87
logP-2.62
QED0.32
SAscore4.76
Similarity0.39
CC(=O)OC1=C(O)C(=O)O[C@@H]1Oc1ccccc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C18H20O11
MolWeight412.35
TPSA172.21
logP-1.2
QED0.37
SAscore4.31
Similarity0.38
CC1(C)OCC2=CC(=O)COC(=O)C2[C@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C18H26O10
MolWeight402.4
TPSA151.98
logP-2.1
QED0.39
SAscore4.91
Similarity0.37
CO[C@H]1[C@H](O[C@H]2OC(=O)C[C@H]3C=C(CCSC)[C@@H]2CCC3)O[C@H](CO)[C@@H](O)[C@@H]1O
C20H32O8S
MolWeight432.54
TPSA114.68
logP0.83
QED0.4
SAscore5.55
Similarity0.35
CC(C)C1=COC(=O)c2ccccc2C1NC(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
C20H25NO8
MolWeight407.42
TPSA134.55
logP0.01
QED0.48
SAscore4.22
Similarity0.33
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)414.36
???
Molecular Refractivity (MR)89.384
???
Volume341
???
Density1.215
???
pKa5.549
???
Check Acidbase
???
nHA11
???
nHD4
???
nRot5
???
nRing4
???
MaxRing10
???
nHet11
???
fChar0
???
nRig21
???
Flexibility0.238
???
Stereo Centers9
???
TPSA161.21
???
logS-0.806
???
logP-2.296
???
Medicinal Chemistry
QED0.283
???
SAscore4.909
???
SCscore1.75
???
Fsp30.667
???
NPscore2.859
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.072
???
MDCK Permeability-4.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%--
???
F30%---
???
Distribution
PPB41.509%
???
VD0.356
???
BBB Penetration--
???
Fu42.840%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.433
???
T1/20.392
???
Toxicity
hERG Blockers-
???
H-HT--
???
DILI+++
???
AMES Toxicity--
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.147
???
IGC501.5
???
LC50FM4.572
???
LC50DM6.854
???
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--
???