Canonical Smiles : Coc1=Cc=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)Oc
Inchi Key : Rjcjvifsixksah-Uhfffaoysa-N
IUPAC : 5,7-Dihydroxy-3-Methoxy-2-(4-Methoxyphenyl)Chromen-4-One
Pubchem ID : 5352001
Smiles : COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.08
Volume : 308.569
Density : 1.018
nHA : 6
nHD : 2
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 89.13
logS : -3.673
logP: 3.303
logD7.4 : 2.801
ABSORPTION
Caco-2 Permeability : -4.797
MDCK Permeability : 0.0000151474
Pgp-inhibitor : 0.712
Pgp-substrate : 0.003
HIA : 0.009
F20% : 0.002
F30% : 0.09
DISTRIBUTION
PPB : 0.945428
VD : 0.736
BBB Penetration : 0.011
Fu : 0.0759975
METABOLISM
CYP 1A2 inhibitor : 0.971
CYP 1A2 substrate : 0.902
CYP 2C19 inhibitor : 0.897
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.81
CYP 2C9 substrate : 0.946
CYP 2D6 inhibitor : 0.77
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.769
CYP 3A4 substrate : 0.177
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MEDICINAL CHEMISTRY
QED : 0.772
SAscore : 2.217
Fsp : 0.118
MCE-18 : 18
NPscore : 1.215
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.089
DILI : 0.97
AMES Toxicity : 0.673
Rat Oral Acute Toxicity : 0.107
FDAMDD : 0.375
Skin Sensitization : 0.41
Carcinogencity : 0.093
Eye Corrosion : 0.005
Eye Irritation : 0.874
Respiratory Toxicity : 0.248
Bioconcentration Factor : 1.333
IGC50 : 4.424
LC50FM : 5.524
LC50DM : 5.879
NR-AR : 0.019
NR-AR-LBD: 0.111
NR-AhR : 0.958
NR-Aromatase : 0.895
NR-ER : 0.813
NR-ER-LBD : 0.923
NR-PPAR-gamma : 0.94
SR-ARE : 0.867
SR-ATAD5 : 0.818
SR-HSE : 0.166
SR-MMP : 0.925
SR-p53 : 0.92
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.536
t1/2 : 0.79
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