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C[C@]1(O)CC[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@]1(O)CC[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@]1(O)CC[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
C16H24O10
MolWeight376.36
TPSA166.14
logP-2.1
QED0.32
SAscore4.69
Similarity1.0
C[C@]1(O)CC[C@@H]2C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CN(C(=O)O)C21
C15H23NO9
MolWeight361.35
TPSA160.15
logP-1.83
QED0.34
SAscore4.9
Similarity0.59
C[C@]1(O)CCC[C@@H]1[C@@H]1CCC2=C1C(C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)=C2
C20H28O8
MolWeight396.44
TPSA136.68
logP-0.47
QED0.4
SAscore4.83
Similarity0.47
CC1(O)CCNC(C(=O)OC2OC(CO)C(O)C(O)C2O)=C1Cl
C13H20ClNO8
MolWeight353.75
TPSA148.71
logP-2.48
QED0.3
SAscore4.57
Similarity0.46
O=C(O)C1=C=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C[C](O)CC2[CH]1
C16H20O9
MolWeight356.33
TPSA156.91
logP-1.55
QED0.33
SAscore5.41
Similarity0.45
C[C@]1(O)CC[C@H](C(=O)O)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(F)F
C15H24F2O9
MolWeight386.34
TPSA145.91
logP-0.95
QED0.39
SAscore4.6
Similarity0.45
CC[C@](C)(O)CC[C@@H]1[CH][C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)N=C1C(=O)O
C17H28NO9
MolWeight390.41
TPSA169.27
logP-1.57
QED0.29
SAscore5.04
Similarity0.43
C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3Oc4ccccc4C4=NC=CC43)[C@H]21
C21H21NO6
MolWeight383.4
TPSA97.58
logP2.46
QED0.83
SAscore4.82
Similarity0.43
C[C@]1(O)CCC2C(C(=O)O)=CO[C@@H](OC(=O)[C@@H]3CCO[C@@H](C(F)F)C3)[C@@H]21
C17H22F2O7
MolWeight376.35
TPSA102.29
logP1.69
QED0.72
SAscore4.8
Similarity0.41
CO[C@H]1O[C@@H](O[C@H]2C[C@H](C(C)(C)CO)CC=C(C(=O)O)O2)[C@H](O)[C@@H](O)[C@@H]1O
C17H28O10
MolWeight392.4
TPSA155.14
logP-0.85
QED0.39
SAscore4.77
Similarity0.39
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)376.36
???
Molecular Refractivity (MR)82.282
???
Volume319
???
Density1.18
???
pKa6.268
???
Check Acidacid
???
nHA9
???
nHD6
???
nRot4
???
nRing3
???
MaxRing9
???
nHet10
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers9
???
TPSA166.14
???
logS-0.03
???
logP-2.095
???
Medicinal Chemistry
QED0.32
???
SAscore4.693
???
SCscore1.47
???
Fsp30.812
???
NPscore2.885
???
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-0.149
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA--
???
F20%---
???
F30%---
???
Distribution
PPB40.636%
???
VD0.245
???
BBB Penetration--
???
Fu51.944%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.336
???
T1/20.37
???
Toxicity
hERG Blockers-
???
H-HT--
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.199
???
IGC501.134
???
LC50FM3.793
???
LC50DM7.14
???
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---
???