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Details of : 6,7- dimethyl aesculetin
Canonical Smiles : COC1=C(C=C2C(=C1)C=CC(=O)O2)OC
Inchi Key : GUAFOGOEJLSQBT-UHFFFAOYSA-N
IUPAC : 6,7-dimethoxychromen-2-one
Pubchem ID : 8417
Smiles : COc1cc2ccc(=O)oc2cc1OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 206.06
Volume : 203.678
Density : 1.012
nHA : 4
nHD : 0
nRot : 2
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 0
TPSA : 48.67
logS : -2.094
logP: 1.38
logD7.4 : 1.458
ABSORPTION
Caco-2 Permeability : -4.656
MDCK Permeability : 0.0000312505
Pgp-inhibitor : 0.019
Pgp-substrate : 0.128
HIA : 0.005
F20% : 0.008
F30% : 0.988
DISTRIBUTION
PPB : 0.664831
VD : 0.882
BBB Penetration : 0.498
Fu : 0.256596
METABOLISM
CYP 1A2 inhibitor : 0.967
CYP 1A2 substrate : 0.968
CYP 2C19 inhibitor : 0.319
CYP 2C19 substrate : 0.624
CYP 2C9 inhibitor : 0.034
CYP 2C9 substrate : 0.855
CYP 2D6 inhibitor : 0.178
CYP 2D6 substrate : 0.906
CYP 3A4 inhibitor : 0.085
CYP 3A4 substrate : 0.475
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MEDICINAL CHEMISTRY
QED : 0.703
SAscore : 1.858
Fsp : 0.182
MCE-18 : 11
NPscore : 0.547
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 : 0.203
H-HT : 0.368
DILI : 0.873
AMES Toxicity : 0.117
Rat Oral Acute Toxicity : 0.072
FDAMDD : 0.151
Skin Sensitization : 0.322
Carcinogencity : 0.496
Eye Corrosion : 0.222
Eye Irritation : 0.898
Respiratory Toxicity : 0.069
Bioconcentration Factor : 1.407
IGC50 : 3.31
LC50FM : 3.648
LC50DM : 5.198
NR-AR : 0.14
NR-AR-LBD: 0.028
NR-AhR : 0.328
NR-Aromatase : 0.182
NR-ER : 0.1
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.004
SR-ARE : 0.079
SR-ATAD5 : 0.272
SR-HSE : 0.019
SR-MMP : 0.034
SR-p53 : 0.61
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.015
t1/2 : 0.814
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