Canonical Smiles : CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)C
Inchi Key : IQHPDUUSMBMDGN-WEVVVXLNSA-N
IUPAC : (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Pubchem ID : 5889042
Smiles : CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=C(C=C3)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 322.12
Volume : 340.24
Density : 0.947
nHA : 4
nHD : 2
nRot : 3
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 0
TPSA : 66.76
logS : -3.752
logP: 4.611
logD7.4 : 3.853
ABSORPTION
Caco-2 Permeability : -4.81
MDCK Permeability : 0.000019235
Pgp-inhibitor : 0.615
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.004
F30% : 0.005
DISTRIBUTION
PPB : 1.01423
VD : 0.51
BBB Penetration : 0.058
Fu : 0.00425763
METABOLISM
CYP 1A2 inhibitor : 0.963
CYP 1A2 substrate : 0.207
CYP 2C19 inhibitor : 0.902
CYP 2C19 substrate : 0.092
CYP 2C9 inhibitor : 0.887
CYP 2C9 substrate : 0.938
CYP 2D6 inhibitor : 0.921
CYP 2D6 substrate : 0.856
CYP 3A4 inhibitor : 0.791
CYP 3A4 substrate : 0.215
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MEDICINAL CHEMISTRY
QED : 0.657
SAscore : 2.641
Fsp : 0.15
MCE-18 : 39.652
NPscore : 1.79
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.242
H-HT : 0.597
DILI : 0.639
AMES Toxicity : 0.487
Rat Oral Acute Toxicity : 0.785
FDAMDD : 0.751
Skin Sensitization : 0.92
Carcinogencity : 0.831
Eye Corrosion : 0.003
Eye Irritation : 0.623
Respiratory Toxicity : 0.841
Bioconcentration Factor : 1.228
IGC50 : 5.155
LC50FM : 6.352
LC50DM : 6.133
NR-AR : 0.006
NR-AR-LBD: 0.833
NR-AhR : 0.91
NR-Aromatase : 0.875
NR-ER : 0.951
NR-ER-LBD : 0.947
NR-PPAR-gamma : 0.981
SR-ARE : 0.963
SR-ATAD5 : 0.687
SR-HSE : 0.968
SR-MMP : 0.987
SR-p53 : 0.984
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.269
t1/2 : 0.675
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