Canonical Smiles : CC1=C(C=C2C(=C1O)C(=O)C(CO2)(CC3=CC=C(C=C3)O)O)OC
Inchi Key : HQTGCJVRBBDQDB-GOSISDBHSA-N
IUPAC : (3R)-3,5-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-6-methyl-2H-chromen-4-one
Pubchem ID : 102132638
Smiles : CC1=C(C=C2C(=C1O)C(=O)C(CO2)(CC3=CC=C(C=C3)O)O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.11
Volume : 328.501
Density : 1.005
nHA : 6
nHD : 3
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 1
TPSA : 96.22
logS : -3.639
logP: 2.718
logD7.4 : 2.662
ABSORPTION
Caco-2 Permeability : -4.802
MDCK Permeability : 0.0000141418
Pgp-inhibitor : 0.006
Pgp-substrate : 0.005
HIA : 0.011
F20% : 0.01
F30% : 0.014
DISTRIBUTION
PPB : 0.978403
VD : 0.537
BBB Penetration : 0.047
Fu : 0.0189192
METABOLISM
CYP 1A2 inhibitor : 0.729
CYP 1A2 substrate : 0.747
CYP 2C19 inhibitor : 0.575
CYP 2C19 substrate : 0.643
CYP 2C9 inhibitor : 0.6
CYP 2C9 substrate : 0.885
CYP 2D6 inhibitor : 0.493
CYP 2D6 substrate : 0.669
CYP 3A4 inhibitor : 0.595
CYP 3A4 substrate : 0.55
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MEDICINAL CHEMISTRY
QED : 0.796
SAscore : 3.253
Fsp : 0.278
MCE-18 : 63.478
NPscore : 1.801
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 : 0.033
H-HT : 0.157
DILI : 0.561
AMES Toxicity : 0.427
Rat Oral Acute Toxicity : 0.115
FDAMDD : 0.044
Skin Sensitization : 0.361
Carcinogencity : 0.449
Eye Corrosion : 0.003
Eye Irritation : 0.124
Respiratory Toxicity : 0.046
Bioconcentration Factor : 0.779
IGC50 : 4.202
LC50FM : 4.177
LC50DM : 5.342
NR-AR : 0.011
NR-AR-LBD: 0.24
NR-AhR : 0.883
NR-Aromatase : 0.892
NR-ER : 0.745
NR-ER-LBD : 0.804
NR-PPAR-gamma : 0.792
SR-ARE : 0.892
SR-ATAD5 : 0.736
SR-HSE : 0.63
SR-MMP : 0.946
SR-p53 : 0.969
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.029
t1/2 : 0.562
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