Canonical Smiles : C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
Inchi Key : FTVWIRXFELQLPI-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Pubchem ID : 932
Smiles : O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 272.07
Volume : 267.823
Density : 1.016
nHA : 5
nHD : 3
nRot : 1
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 1
TPSA : 86.99
logS : -3.876
logP: 2.562
logD7.4 : 2.523
ABSORPTION
Caco-2 Permeability : -4.803
MDCK Permeability : 0.0000072296
Pgp-inhibitor : 0.007
Pgp-substrate : 0.001
HIA : 0.018
F20% : 0.972
F30% : 0.997
DISTRIBUTION
PPB : 0.937635
VD : 0.502
BBB Penetration : 0.042
Fu : 0.0565354
METABOLISM
CYP 1A2 inhibitor : 0.917
CYP 1A2 substrate : 0.177
CYP 2C19 inhibitor : 0.793
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.823
CYP 2C9 substrate : 0.955
CYP 2D6 inhibitor : 0.745
CYP 2D6 substrate : 0.744
CYP 3A4 inhibitor : 0.855
CYP 3A4 substrate : 0.154
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MEDICINAL CHEMISTRY
QED : 0.742
SAscore : 2.825
Fsp : 0.133
MCE-18 : 55
NPscore : 1.76
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.044
H-HT : 0.098
DILI : 0.853
AMES Toxicity : 0.342
Rat Oral Acute Toxicity : 0.694
FDAMDD : 0.177
Skin Sensitization : 0.925
Carcinogencity : 0.576
Eye Corrosion : 0.007
Eye Irritation : 0.942
Respiratory Toxicity : 0.34
Bioconcentration Factor : 0.958
IGC50 : 4.992
LC50FM : 6.165
LC50DM : 5.849
NR-AR : 0.008
NR-AR-LBD: 0.483
NR-AhR : 0.937
NR-Aromatase : 0.063
NR-ER : 0.896
NR-ER-LBD : 0.966
NR-PPAR-gamma : 0.881
SR-ARE : 0.92
SR-ATAD5 : 0.429
SR-HSE : 0.833
SR-MMP : 0.951
SR-p53 : 0.724
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 17.388
t1/2 : 0.774
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