Canonical Smiles : COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O
Inchi Key : HOEVRHHMDJKUMZ-UHFFFAOYSA-N
IUPAC : 7-hydroxy-6,8-dimethoxychromen-2-one
Pubchem ID : 5318565
Smiles : COc1cc2ccc(=O)oc2c(OC)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.05
Volume : 212.468
Density : 1.045
nHA : 5
nHD : 1
nRot : 2
nRing : 2
Max Ring : 10
nHet: 5
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 0
TPSA : 68.9
logS : -2.39
logP: 0.942
logD7.4 : 1.125
ABSORPTION
Caco-2 Permeability : -4.785
MDCK Permeability : 0.0000236115
Pgp-inhibitor : 0.024
Pgp-substrate : 0.002
HIA : 0.012
F20% : 0.007
F30% : 0.45
DISTRIBUTION
PPB : 0.775499
VD : 0.9
BBB Penetration : 0.184
Fu : 0.193833
METABOLISM
CYP 1A2 inhibitor : 0.965
CYP 1A2 substrate : 0.963
CYP 2C19 inhibitor : 0.103
CYP 2C19 substrate : 0.332
CYP 2C9 inhibitor : 0.062
CYP 2C9 substrate : 0.768
CYP 2D6 inhibitor : 0.506
CYP 2D6 substrate : 0.692
CYP 3A4 inhibitor : 0.219
CYP 3A4 substrate : 0.297
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MEDICINAL CHEMISTRY
QED : 0.78
SAscore : 2.276
Fsp : 0.182
MCE-18 : 12
NPscore : 1.395
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.06
H-HT : 0.667
DILI : 0.903
AMES Toxicity : 0.164
Rat Oral Acute Toxicity : 0.406
FDAMDD : 0.055
Skin Sensitization : 0.56
Carcinogencity : 0.644
Eye Corrosion : 0.023
Eye Irritation : 0.299
Respiratory Toxicity : 0.173
Bioconcentration Factor : 0.841
IGC50 : 2.803
LC50FM : 3.298
LC50DM : 4.793
NR-AR : 0.049
NR-AR-LBD: 0.051
NR-AhR : 0.877
NR-Aromatase : 0.776
NR-ER : 0.096
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.784
SR-ARE : 0.416
SR-ATAD5 : 0.613
SR-HSE : 0.155
SR-MMP : 0.35
SR-p53 : 0.855
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.3
t1/2 : 0.886
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