Canonical Smiles : CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O)C
Inchi Key : KEIIIPKLVSSAEI-UHFFFAOYSA-N
IUPAC : 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Pubchem ID : 5481961
Smiles : CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 354.11
Volume : 357.82
Density : 0.99
nHA : 6
nHD : 4
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 0
TPSA : 111.13
logS : -3.488
logP: 4.427
logD7.4 : 2.955
ABSORPTION
Caco-2 Permeability : -4.976
MDCK Permeability : 0.0000114694
Pgp-inhibitor : 0.009
Pgp-substrate : 0.441
HIA : 0.013
F20% : 0.955
F30% : 0.993
DISTRIBUTION
PPB : 0.963863
VD : 0.699
BBB Penetration : 0.01
Fu : 0.0417119
METABOLISM
CYP 1A2 inhibitor : 0.96
CYP 1A2 substrate : 0.166
CYP 2C19 inhibitor : 0.759
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.817
CYP 2C9 substrate : 0.94
CYP 2D6 inhibitor : 0.873
CYP 2D6 substrate : 0.398
CYP 3A4 inhibitor : 0.657
CYP 3A4 substrate : 0.081
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MEDICINAL CHEMISTRY
QED : 0.533
SAscore : 2.844
Fsp : 0.15
MCE-18 : 20
NPscore : 1.898
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.436
DILI : 0.957
AMES Toxicity : 0.587
Rat Oral Acute Toxicity : 0.098
FDAMDD : 0.746
Skin Sensitization : 0.868
Carcinogencity : 0.055
Eye Corrosion : 0.006
Eye Irritation : 0.922
Respiratory Toxicity : 0.133
Bioconcentration Factor : 1.308
IGC50 : 4.942
LC50FM : 5.911
LC50DM : 5.905
NR-AR : 0.024
NR-AR-LBD: 0.367
NR-AhR : 0.963
NR-Aromatase : 0.914
NR-ER : 0.976
NR-ER-LBD : 0.987
NR-PPAR-gamma : 0.965
SR-ARE : 0.885
SR-ATAD5 : 0.599
SR-HSE : 0.807
SR-MMP : 0.983
SR-p53 : 0.927
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.219
t1/2 : 0.838
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