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COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12
COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12
Optimized 10
COc1cc(O)cc2oc(-c3cc(O)cc(O)c3)c(O)c(=O)c12
C16H12O7
MolWeight316.27
TPSA120.36
logP2.29
QED0.57
SAscore2.64
Similarity0.73
COc1cc(O)cc2c(=O)c(-c3ccc(O)c(O)c3)c(O)oc12
C16H12O7
MolWeight316.27
TPSA120.36
logP2.29
QED0.54
SAscore2.67
Similarity0.66
COC(=O)c1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(NC3CC3=O)c12
C19H15NO7
MolWeight369.33
TPSA129.23
logP2.76
QED0.41
SAscore3.33
Similarity0.57
COc1cc(O)cc2oc(Cn3ccc(O)c(O)c3=O)c(O)c12
C15H13NO7
MolWeight319.27
TPSA125.29
logP1.47
QED0.58
SAscore2.94
Similarity0.54
COc1cc(O)cc2oc(O)c(-c3ccc4cnccc4c3)c(=O)c12
C19H13NO5
MolWeight335.32
TPSA92.79
logP3.43
QED0.58
SAscore2.63
Similarity0.52
COc1c(O)ccc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1=O
C17H12O7
MolWeight328.28
TPSA117.2
logP1.95
QED0.61
SAscore2.56
Similarity0.52
COc1cc(O)cc(N2CC(c3ccc(C)c(O)c3)=C(O)C2=O)c1O
C18H17NO6
MolWeight343.34
TPSA110.46
logP2.44
QED0.64
SAscore2.87
Similarity0.51
COc1cc(O)cc(O)c1-c1ncc(-c2ccc(O)c(Cl)c2)c(=O)o1
C17H12ClNO6
MolWeight361.74
TPSA113.02
logP3.15
QED0.66
SAscore2.66
Similarity0.5
COc1c(-c2cccc3c(C)coc23)oc2cc(O)cc(OC)c2c1=O
C20H16O6
MolWeight352.34
TPSA82.04
logP4.24
QED0.59
SAscore2.7
Similarity0.46
COC(=O)C(O)c1cc(-c2ccc(O)c(O)c2)c(O)c(OC)c1O
C16H16O8
MolWeight336.3
TPSA136.68
logP1.39
QED0.42
SAscore3.15
Similarity0.43
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)316.27
???
Molecular Refractivity (MR)81.131
???
Volume256
???
Density1.235
???
pKa7.596
???
Check Acidbase
???
nHA7
???
nHD4
???
nRot2
???
nRing3
???
MaxRing10
???
nHet7
???
fChar0
???
nRig18
???
Flexibility0.111
???
Stereo Centers0
???
TPSA120.36
???
logS-3.117
???
logP2.291
???
Medicinal Chemistry
QED0.535
???
SAscore2.519
???
SCscore2.755
???
Fsp30.062
???
NPscore1.674
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule2 alert(s)
???
Absorption
Caco-2 Permeability0.412
???
MDCK Permeability1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.223%
???
VD1.124
???
BBB Penetration---
???
Fu15.004%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate---
???
Excretion
CL0.482
???
T1/20.028
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors1.539
???
IGC502.343
???
LC50FM4.849
???
LC50DM8.572
???
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 Rule6 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???