Canonical Smiles : CC(C)(C=CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=C(C=C(C=C3)O)O)O)O
Inchi Key : IOJDDCZZTXEPMG-AATRIKPKSA-N
IUPAC : 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(E)-3-hydroxy-3-methylbut-1-enyl]chromen-4-one
Pubchem ID : 44258290
Smiles : CC(C)(C=CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=C(C=C(C=C3)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 370.11
Volume : 366.61
Density : 1.01
nHA : 7
nHD : 5
nRot : 3
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 0
TPSA : 131.36
logS : -3.387
logP: 3.786
logD7.4 : 2.403
ABSORPTION
Caco-2 Permeability : -4.951
MDCK Permeability : 0.0000138258
Pgp-inhibitor : 0.005
Pgp-substrate : 0.587
HIA : 0.033
F20% : 0.799
F30% : 0.992
DISTRIBUTION
PPB : 0.980815
VD : 0.456
BBB Penetration : 0.004
Fu : 0.0509686
METABOLISM
CYP 1A2 inhibitor : 0.934
CYP 1A2 substrate : 0.284
CYP 2C19 inhibitor : 0.175
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.821
CYP 2C9 substrate : 0.895
CYP 2D6 inhibitor : 0.687
CYP 2D6 substrate : 0.244
CYP 3A4 inhibitor : 0.636
CYP 3A4 substrate : 0.099
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MEDICINAL CHEMISTRY
QED : 0.479
SAscore : 3.111
Fsp : 0.15
MCE-18 : 22
NPscore : 1.867
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.073
H-HT : 0.134
DILI : 0.94
AMES Toxicity : 0.336
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.706
Skin Sensitization : 0.932
Carcinogencity : 0.332
Eye Corrosion : 0.003
Eye Irritation : 0.893
Respiratory Toxicity : 0.168
Bioconcentration Factor : 0.948
IGC50 : 4.224
LC50FM : 5.145
LC50DM : 5.52
NR-AR : 0.009
NR-AR-LBD: 0.511
NR-AhR : 0.976
NR-Aromatase : 0.913
NR-ER : 0.895
NR-ER-LBD : 0.961
NR-PPAR-gamma : 0.97
SR-ARE : 0.908
SR-ATAD5 : 0.689
SR-HSE : 0.793
SR-MMP : 0.969
SR-p53 : 0.959
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.989
t1/2 : 0.831
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