Canonical Smiles : CC1(C=CC2=C(C(=C(C(=C2O1)O)O)C(=O)C=CC3=CC=CC=C3)O)C
Inchi Key : FABXIJPMRMBJEW-CMDGGOBGSA-N
IUPAC : (E)-3-phenyl-1-(5,7,8-trihydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
Pubchem ID : 14188384
Smiles : CC1(C)C=Cc2c(O)c(C(=O)C=Cc3ccccc3)c(O)c(O)c2O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 338.12
Volume : 349.03
Density : 0.969
nHA : 5
nHD : 3
nRot : 3
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 0
TPSA : 86.99
logS : -3.943
logP: 4.729
logD7.4 : 3.242
ABSORPTION
Caco-2 Permeability : -4.949
MDCK Permeability : 0.0000221075
Pgp-inhibitor : 0.973
Pgp-substrate : 0
HIA : 0.017
F20% : 0.003
F30% : 0.003
DISTRIBUTION
PPB : 1.025
VD : 0.353
BBB Penetration : 0.014
Fu : 0.00594705
METABOLISM
CYP 1A2 inhibitor : 0.919
CYP 1A2 substrate : 0.221
CYP 2C19 inhibitor : 0.413
CYP 2C19 substrate : 0.095
CYP 2C9 inhibitor : 0.858
CYP 2C9 substrate : 0.734
CYP 2D6 inhibitor : 0.819
CYP 2D6 substrate : 0.24
CYP 3A4 inhibitor : 0.552
CYP 3A4 substrate : 0.167
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MEDICINAL CHEMISTRY
QED : 0.342
SAscore : 2.887
Fsp : 0.15
MCE-18 : 41.739
NPscore : 1.967
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.85
DILI : 0.9
AMES Toxicity : 0.112
Rat Oral Acute Toxicity : 0.757
FDAMDD : 0.799
Skin Sensitization : 0.927
Carcinogencity : 0.675
Eye Corrosion : 0.003
Eye Irritation : 0.527
Respiratory Toxicity : 0.864
Bioconcentration Factor : 1.006
IGC50 : 4.514
LC50FM : 5.695
LC50DM : 6.325
NR-AR : 0.004
NR-AR-LBD: 0.724
NR-AhR : 0.962
NR-Aromatase : 0.817
NR-ER : 0.678
NR-ER-LBD : 0.74
NR-PPAR-gamma : 0.969
SR-ARE : 0.941
SR-ATAD5 : 0.779
SR-HSE : 0.969
SR-MMP : 0.975
SR-p53 : 0.988
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 15
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 2.593
t1/2 : 0.624
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