Canonical Smiles : CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)C
Inchi Key : KIMDVVKVNNSHGZ-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
Pubchem ID : 5281814
Smiles : CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)C
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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 : 90.9
logS : -3.087
logP: 4.555
logD7.4 : 2.795
ABSORPTION
Caco-2 Permeability : -4.752
MDCK Permeability : 0.0000127385
Pgp-inhibitor : 0.013
Pgp-substrate : 0.428
HIA : 0.006
F20% : 0.891
F30% : 0.708
DISTRIBUTION
PPB : 0.974184
VD : 0.618
BBB Penetration : 0.009
Fu : 0.0257728
METABOLISM
CYP 1A2 inhibitor : 0.922
CYP 1A2 substrate : 0.161
CYP 2C19 inhibitor : 0.913
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.829
CYP 2C9 substrate : 0.907
CYP 2D6 inhibitor : 0.795
CYP 2D6 substrate : 0.449
CYP 3A4 inhibitor : 0.276
CYP 3A4 substrate : 0.104
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MEDICINAL CHEMISTRY
QED : 0.626
SAscore : 2.679
Fsp : 0.15
MCE-18 : 19
NPscore : 1.85
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 : 0.026
H-HT : 0.264
DILI : 0.492
AMES Toxicity : 0.058
Rat Oral Acute Toxicity : 0.377
FDAMDD : 0.05
Skin Sensitization : 0.929
Carcinogencity : 0.135
Eye Corrosion : 0.003
Eye Irritation : 0.844
Respiratory Toxicity : 0.093
Bioconcentration Factor : 1.374
IGC50 : 4.865
LC50FM : 5.93
LC50DM : 6.44
NR-AR : 0.019
NR-AR-LBD: 0.311
NR-AhR : 0.945
NR-Aromatase : 0.639
NR-ER : 0.963
NR-ER-LBD : 0.97
NR-PPAR-gamma : 0.972
SR-ARE : 0.921
SR-ATAD5 : 0.667
SR-HSE : 0.851
SR-MMP : 0.965
SR-p53 : 0.945
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 : 7.019
t1/2 : 0.741
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