Canonical Smiles : OC1=C2C(C(C(OC2=CC(=C1)OC)O)=CC1=CC=CC=C1)=O
Inchi Key : ZUUIEJBQESXOFL-UHFFFAOYSA-N
IUPAC : 5,2′-dihydroxy-7-methoxy-3-benzylidene-chroman-4-one
Pubchem ID :
Smiles : COc1cc(O)c2c(c1)OC(O)C(=Cc1ccccc1)C2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 298.08
Volume : 299.778
Density : 0.994
nHA : 5
nHD : 2
nRot : 2
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.105
Stereo Centers : 1
TPSA : 75.99
logS : -3.403
logP: 2.381
logD7.4 : 2.758
ABSORPTION
Caco-2 Permeability : -5.02
MDCK Permeability : 0.0000124749
Pgp-inhibitor : 0.644
Pgp-substrate : 0.002
HIA : 0.011
F20% : 0.011
F30% : 0.945
DISTRIBUTION
PPB : 0.988963
VD : 0.722
BBB Penetration : 0.4
Fu : 0.00948004
METABOLISM
CYP 1A2 inhibitor : 0.955
CYP 1A2 substrate : 0.718
CYP 2C19 inhibitor : 0.489
CYP 2C19 substrate : 0.168
CYP 2C9 inhibitor : 0.618
CYP 2C9 substrate : 0.775
CYP 2D6 inhibitor : 0.609
CYP 2D6 substrate : 0.636
CYP 3A4 inhibitor : 0.466
CYP 3A4 substrate : 0.233
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MEDICINAL CHEMISTRY
QED : 0.833
SAscore : 2.974
Fsp : 0.118
MCE-18 : 52.789
NPscore : 1.159
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 : 0.026
H-HT : 0.447
DILI : 0.953
AMES Toxicity : 0.974
Rat Oral Acute Toxicity : 0.882
FDAMDD : 0.962
Skin Sensitization : 0.888
Carcinogencity : 0.839
Eye Corrosion : 0.004
Eye Irritation : 0.953
Respiratory Toxicity : 0.936
Bioconcentration Factor : 1.376
IGC50 : 4.556
LC50FM : 5.952
LC50DM : 6.498
NR-AR : 0.024
NR-AR-LBD: 0.471
NR-AhR : 0.947
NR-Aromatase : 0.769
NR-ER : 0.799
NR-ER-LBD : 0.67
NR-PPAR-gamma : 0.824
SR-ARE : 0.919
SR-ATAD5 : 0.789
SR-HSE : 0.091
SR-MMP : 0.959
SR-p53 : 0.912
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.567
t1/2 : 0.361
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