Canonical Smiles : Cc1(C=Cc2=C(O1)C=Cc(=C2)C3=Coc4=Cc(=Cc(=C4C3=O)O)O)C
Inchi Key : Wtnxjyoygpgijk-Uhfffaoysa-N
IUPAC : 3-(2,2-Dimethylchromen-6-Yl)-5,7-Dihydroxychromen-4-One
Pubchem ID : 14237660
Smiles : CC1(C)C=Cc2cc(-c3coc4cc(O)cc(O)c4c3=O)ccc2O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.1
Volume : 340.473
Density : 0.987
nHA : 5
nHD : 2
nRot : 1
nRing : 4
Max Ring : 10
nHet: 5
fChar : 0
nRig : 23
Flexibility : 0.043
Stereo Centers : 0
TPSA : 79.9
logS : -3.496
logP: 4.298
logD7.4 : 3.199
ABSORPTION
Caco-2 Permeability : -4.811
MDCK Permeability : 0.0000184383
Pgp-inhibitor : 0.009
Pgp-substrate : 0.108
HIA : 0.01
F20% : 0.004
F30% : 0.018
DISTRIBUTION
PPB : 0.996171
VD : 0.469
BBB Penetration : 0.015
Fu : 0.0109005
METABOLISM
CYP 1A2 inhibitor : 0.967
CYP 1A2 substrate : 0.387
CYP 2C19 inhibitor : 0.91
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.852
CYP 2C9 substrate : 0.942
CYP 2D6 inhibitor : 0.948
CYP 2D6 substrate : 0.781
CYP 3A4 inhibitor : 0.787
CYP 3A4 substrate : 0.154
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MEDICINAL CHEMISTRY
QED : 0.7
SAscore : 2.84
Fsp : 0.15
MCE-18 : 50.087
NPscore : 2.121
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.188
H-HT : 0.371
DILI : 0.439
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0.421
FDAMDD : 0.907
Skin Sensitization : 0.77
Carcinogencity : 0.792
Eye Corrosion : 0.003
Eye Irritation : 0.399
Respiratory Toxicity : 0.717
Bioconcentration Factor : 1.355
IGC50 : 4.768
LC50FM : 5.526
LC50DM : 6.184
NR-AR : 0.404
NR-AR-LBD: 0.64
NR-AhR : 0.988
NR-Aromatase : 0.865
NR-ER : 0.965
NR-ER-LBD : 0.991
NR-PPAR-gamma : 0.965
SR-ARE : 0.942
SR-ATAD5 : 0.827
SR-HSE : 0.882
SR-MMP : 0.977
SR-p53 : 0.95
Acute/Aquatic Toxicity Rule : 0
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 : 3.759
t1/2 : 0.551
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