Canonical Smiles : Coc1=Cc(=C(C=C1C2=C(C3=C(O2)C=C(C=C3)O)C=O)Oc)O
Inchi Key : Svvgzxkqdcebau-Uhfffaoysa-N
IUPAC : 6-Hydroxy-2-(4-Hydroxy-2,5-Dimethoxyphenyl)-1-Benzofuran-3-Carbaldehyde
Pubchem ID : 102208348
Smiles : COc1cc(-c2oc3cc(O)ccc3c2C=O)c(OC)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.08
Volume : 308.569
Density : 1.018
nHA : 6
nHD : 2
nRot : 4
nRing : 3
Max Ring : 9
nHet: 6
fChar : 0
nRig : 17
Flexibility : 0.235
Stereo Centers : 0
TPSA : 89.13
logS : -4.161
logP: 3.04
logD7.4 : 2.959
ABSORPTION
Caco-2 Permeability : -4.83
MDCK Permeability : 0.0000127316
Pgp-inhibitor : 0.004
Pgp-substrate : 0.222
HIA : 0.02
F20% : 0.005
F30% : 0.493
DISTRIBUTION
PPB : 0.952486
VD : 0.811
BBB Penetration : 0.016
Fu : 0.0729276
METABOLISM
CYP 1A2 inhibitor : 0.965
CYP 1A2 substrate : 0.923
CYP 2C19 inhibitor : 0.333
CYP 2C19 substrate : 0.092
CYP 2C9 inhibitor : 0.439
CYP 2C9 substrate : 0.913
CYP 2D6 inhibitor : 0.591
CYP 2D6 substrate : 0.895
CYP 3A4 inhibitor : 0.849
CYP 3A4 substrate : 0.18
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MEDICINAL CHEMISTRY
QED : 0.718
SAscore : 2.557
Fsp : 0.118
MCE-18 : 18
NPscore : 1.324
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.161
DILI : 0.949
AMES Toxicity : 0.582
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.9
Skin Sensitization : 0.118
Carcinogencity : 0.089
Eye Corrosion : 0.03
Eye Irritation : 0.913
Respiratory Toxicity : 0.635
Bioconcentration Factor : 1.033
IGC50 : 4.435
LC50FM : 5.564
LC50DM : 5.585
NR-AR : 0.016
NR-AR-LBD: 0.378
NR-AhR : 0.958
NR-Aromatase : 0.891
NR-ER : 0.84
NR-ER-LBD : 0.845
NR-PPAR-gamma : 0.938
SR-ARE : 0.902
SR-ATAD5 : 0.897
SR-HSE : 0.802
SR-MMP : 0.955
SR-p53 : 0.956
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 10.831
t1/2 : 0.807
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