Canonical Smiles : CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC
Inchi Key : WXVLCNREBFDEKS-UHFFFAOYSA-N
IUPAC : 1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanone
Pubchem ID : 114703
Smiles : COc1cc2c(cc1C(C)=O)C=CC(C)(C)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 232.11
Volume : 246.776
Density : 0.941
nHA : 3
nHD : 0
nRot : 2
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0.167
Stereo Centers : 0
TPSA : 35.53
logS : -3.911
logP: 3.254
logD7.4 : 3.303
ABSORPTION
Caco-2 Permeability : -4.63
MDCK Permeability : 0.0000217772
Pgp-inhibitor : 0.979
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.021
F30% : 0.418
DISTRIBUTION
PPB : 0.905072
VD : 1.077
BBB Penetration : 0.558
Fu : 0.0852123
METABOLISM
CYP 1A2 inhibitor : 0.965
CYP 1A2 substrate : 0.89
CYP 2C19 inhibitor : 0.817
CYP 2C19 substrate : 0.789
CYP 2C9 inhibitor : 0.507
CYP 2C9 substrate : 0.875
CYP 2D6 inhibitor : 0.801
CYP 2D6 substrate : 0.733
CYP 3A4 inhibitor : 0.204
CYP 3A4 substrate : 0.566
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MEDICINAL CHEMISTRY
QED : 0.735
SAscore : 2.607
Fsp : 0.357
MCE-18 : 29.474
NPscore : 1.789
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.859
DILI : 0.365
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.075
FDAMDD : 0.095
Skin Sensitization : 0.211
Carcinogencity : 0.887
Eye Corrosion : 0.007
Eye Irritation : 0.378
Respiratory Toxicity : 0.892
Bioconcentration Factor : 1.272
IGC50 : 2.831
LC50FM : 3.68
LC50DM : 4.16
NR-AR : 0.081
NR-AR-LBD: 0.019
NR-AhR : 0.814
NR-Aromatase : 0.113
NR-ER : 0.093
NR-ER-LBD : 0.109
NR-PPAR-gamma : 0.005
SR-ARE : 0.07
SR-ATAD5 : 0.139
SR-HSE : 0.155
SR-MMP : 0.241
SR-p53 : 0.401
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.02
t1/2 : 0.407
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