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C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)C(O)[C@H](O)[C@H]1O
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)C(O)[C@H](O)[C@H]1O
Optimized 10
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)C(O)C1
C12H21NO6
MolWeight275.14
TPSA122.41
logP-1.94
QED0.31
SAscore4.97
Similarity0.6
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)C(O)[C@@H](O)[C@@H]1C1=Cc2c1ccc(F)c2O
C21H26FNO8
MolWeight439.16
TPSA162.87
logP-0.99
QED0.26
SAscore5.2
Similarity0.6
Cc1cc(Cl)ccc1C=C[C@@H]1[C@@H](N[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2C)C=C(CO)C(O)[C@H]1O
C22H30ClNO7
MolWeight455.17
TPSA142.64
logP0.2
QED0.3
SAscore4.92
Similarity0.58
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)C(O)[C@@H](O)c2ccc(O)cc21
C18H25NO8
MolWeight383.16
TPSA162.87
logP-1.49
QED0.28
SAscore4.89
Similarity0.56
Cc1c(Cl)ccc2ccc([C@@H]3[C@@H](N[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4C)C=C(CO)C(O)[C@H]3O)cc12
C24H30ClNO7
MolWeight479.17
TPSA142.64
logP0.4
QED0.31
SAscore4.81
Similarity0.54
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@@H]1C=CC=C(O)C(CO)=C1
C14H21NO6
MolWeight299.14
TPSA122.41
logP-1.6
QED0.38
SAscore4.99
Similarity0.47
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)C(O)=C2C=C(F)C=CC21
C17H22FNO6
MolWeight355.14
TPSA122.41
logP-0.79
QED0.41
SAscore5.22
Similarity0.47
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)c2sccc21
C14H19NO5S
MolWeight313.1
TPSA102.18
logP-0.6
QED0.52
SAscore4.82
Similarity0.45
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(F)C=N1
C10H15FN2O4
MolWeight246.1
TPSA94.31
logP-1.08
QED0.48
SAscore5.04
Similarity0.44
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)C(O)=C2C=C(F)C(Cl)=C21
C16H19ClFNO6
MolWeight375.09
TPSA122.41
logP0.27
QED0.41
SAscore5.18
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)321.33
???
Molecular Refractivity (MR)72.468
???
Volume281
???
Density1.144
???
pKa6.854
???
Check Acidbase
???
nHA9
???
nHD8
???
nRot3
???
nRing2
???
MaxRing6
???
nHet9
???
fChar0
???
nRig12
???
Flexibility0.25
???
Stereo Centers9
???
TPSA162.87
???
logS0.145
???
logP-4.213
???
Medicinal Chemistry
QED0.241
???
SAscore4.848
???
SCscore3.442
???
Fsp30.846
???
NPscore2.157
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.353
???
MDCK Permeability-4.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB29.956%
???
VD0.637
???
BBB Penetration---
???
Fu63.387%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.312
???
T1/20.957
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.332
???
IGC500.996
???
LC50FM3.658
???
LC50DM7.057
???
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---
???