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Details of : Tectochrysin
Canonical Smiles : COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O
Inchi Key : IRZVHDLBAYNPCT-UHFFFAOYSA-N
IUPAC : 5-hydroxy-7-methoxy-2-phenylchromen-4-one
Pubchem ID : 5281954
Smiles : COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 268.07
Volume : 273.692
Density : 0.979
nHA : 4
nHD : 1
nRot : 2
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 59.67
logS : -4.002
logP: 3.929
logD7.4 : 3.072
ABSORPTION
Caco-2 Permeability : -4.824
MDCK Permeability : 0.0000152881
Pgp-inhibitor : 0.665
Pgp-substrate : 0.434
HIA : 0.008
F20% : 0.154
F30% : 0.997
DISTRIBUTION
PPB : 0.969109
VD : 0.599
BBB Penetration : 0.046
Fu : 0.0307098
METABOLISM
CYP 1A2 inhibitor : 0.986
CYP 1A2 substrate : 0.883
CYP 2C19 inhibitor : 0.924
CYP 2C19 substrate : 0.084
CYP 2C9 inhibitor : 0.82
CYP 2C9 substrate : 0.925
CYP 2D6 inhibitor : 0.755
CYP 2D6 substrate : 0.898
CYP 3A4 inhibitor : 0.685
CYP 3A4 substrate : 0.167
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MEDICINAL CHEMISTRY
QED : 0.775
SAscore : 2.013
Fsp : 0.062
MCE-18 : 16
NPscore : 0.949
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.053
H-HT : 0.095
DILI : 0.886
AMES Toxicity : 0.644
Rat Oral Acute Toxicity : 0.073
FDAMDD : 0.61
Skin Sensitization : 0.85
Carcinogencity : 0.235
Eye Corrosion : 0.012
Eye Irritation : 0.945
Respiratory Toxicity : 0.573
Bioconcentration Factor : 1.431
IGC50 : 4.509
LC50FM : 5.298
LC50DM : 5.679
NR-AR : 0.015
NR-AR-LBD: 0.04
NR-AhR : 0.962
NR-Aromatase : 0.842
NR-ER : 0.801
NR-ER-LBD : 0.808
NR-PPAR-gamma : 0.934
SR-ARE : 0.906
SR-ATAD5 : 0.902
SR-HSE : 0.363
SR-MMP : 0.799
SR-p53 : 0.905
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 : 4.228
t1/2 : 0.379
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