Canonical Smiles : COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=CC=C3)O)O
Inchi Key : LDRJANCOJOKOPS-UHFFFAOYSA-N
IUPAC : 3,7-dihydroxy-5-methoxy-2-phenylchromen-4-one
Pubchem ID : 5488105
Smiles : COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC=CC=C3)O)O
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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 : -3.581
logP: 3.283
logD7.4 : 2.62
ABSORPTION
Caco-2 Permeability : -4.859
MDCK Permeability : 0.0000158602
Pgp-inhibitor : 0.898
Pgp-substrate : 0.01
HIA : 0.007
F20% : 0.002
F30% : 0.713
DISTRIBUTION
PPB : 0.95994
VD : 0.697
BBB Penetration : 0.027
Fu : 0.0442622
METABOLISM
CYP 1A2 inhibitor : 0.97
CYP 1A2 substrate : 0.683
CYP 2C19 inhibitor : 0.662
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.789
CYP 2C9 substrate : 0.899
CYP 2D6 inhibitor : 0.747
CYP 2D6 substrate : 0.368
CYP 3A4 inhibitor : 0.682
CYP 3A4 substrate : 0.116
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MEDICINAL CHEMISTRY
QED : 0.756
SAscore : 2.209
Fsp : 0.062
MCE-18 : 17
NPscore : 1.357
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.075
DILI : 0.974
AMES Toxicity : 0.582
Rat Oral Acute Toxicity : 0.152
FDAMDD : 0.168
Skin Sensitization : 0.543
Carcinogencity : 0.121
Eye Corrosion : 0.01
Eye Irritation : 0.908
Respiratory Toxicity : 0.211
Bioconcentration Factor : 1.173
IGC50 : 4.2
LC50FM : 5.057
LC50DM : 5.13
NR-AR : 0.015
NR-AR-LBD: 0.081
NR-AhR : 0.964
NR-Aromatase : 0.912
NR-ER : 0.787
NR-ER-LBD : 0.811
NR-PPAR-gamma : 0.96
SR-ARE : 0.888
SR-ATAD5 : 0.802
SR-HSE : 0.212
SR-MMP : 0.889
SR-p53 : 0.931
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 : 4.24
t1/2 : 0.859
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