Canonical Smiles : COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O
Inchi Key : JPMYFOBNRRGFNO-UHFFFAOYSA-N
IUPAC : 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Pubchem ID : 5281617
Smiles : COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.07
Volume : 282.482
Density : 1.006
nHA : 5
nHD : 2
nRot : 2
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 79.9
logS : -3.724
logP: 3.67
logD7.4 : 2.928
ABSORPTION
Caco-2 Permeability : -4.809
MDCK Permeability : 0.0000125403
Pgp-inhibitor : 0.004
Pgp-substrate : 0.958
HIA : 0.01
F20% : 0.758
F30% : 0.998
DISTRIBUTION
PPB : 0.975073
VD : 0.576
BBB Penetration : 0.011
Fu : 0.0404367
METABOLISM
CYP 1A2 inhibitor : 0.983
CYP 1A2 substrate : 0.852
CYP 2C19 inhibitor : 0.869
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.715
CYP 2C9 substrate : 0.949
CYP 2D6 inhibitor : 0.786
CYP 2D6 substrate : 0.909
CYP 3A4 inhibitor : 0.781
CYP 3A4 substrate : 0.184
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MEDICINAL CHEMISTRY
QED : 0.756
SAscore : 2.168
Fsp : 0.062
MCE-18 : 17
NPscore : 1.145
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 : 0.053
H-HT : 0.084
DILI : 0.883
AMES Toxicity : 0.572
Rat Oral Acute Toxicity : 0.054
FDAMDD : 0.529
Skin Sensitization : 0.856
Carcinogencity : 0.236
Eye Corrosion : 0.008
Eye Irritation : 0.94
Respiratory Toxicity : 0.369
Bioconcentration Factor : 1.205
IGC50 : 4.794
LC50FM : 5.44
LC50DM : 5.738
NR-AR : 0.023
NR-AR-LBD: 0.117
NR-AhR : 0.964
NR-Aromatase : 0.88
NR-ER : 0.935
NR-ER-LBD : 0.967
NR-PPAR-gamma : 0.934
SR-ARE : 0.919
SR-ATAD5 : 0.904
SR-HSE : 0.535
SR-MMP : 0.94
SR-p53 : 0.927
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.014
t1/2 : 0.708
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