Canonical Smiles : CC1=C(C(=O)C2=C(C1=O)OC3=CC=CC(=C3C=C2)O)OC
Inchi Key : FVUPAEPJEZLDAA-UHFFFAOYSA-N
IUPAC : 7-hydroxy-3-methoxy-2-methylbenzo[b][1]benzoxepine-1,4-dione
Pubchem ID : 11687814
Smiles : COc1c(C)c(=O)c2oc3cccc(O)c3ccc=2c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.07
Volume : 282.482
Density : 1.006
nHA : 5
nHD : 1
nRot : 1
nRing : 3
Max Ring : 15
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.053
Stereo Centers : 0
TPSA : 76.74
logS : -3.915
logP: 2.341
logD7.4 : 1.635
ABSORPTION
Caco-2 Permeability : -4.801
MDCK Permeability : 0.0000179689
Pgp-inhibitor : 0.004
Pgp-substrate : 0.106
HIA : 0.006
F20% : 0.002
F30% : 0.006
DISTRIBUTION
PPB : 0.886697
VD : 0.462
BBB Penetration : 0.026
Fu : 0.101598
METABOLISM
CYP 1A2 inhibitor : 0.918
CYP 1A2 substrate : 0.95
CYP 2C19 inhibitor : 0.454
CYP 2C19 substrate : 0.284
CYP 2C9 inhibitor : 0.359
CYP 2C9 substrate : 0.806
CYP 2D6 inhibitor : 0.247
CYP 2D6 substrate : 0.323
CYP 3A4 inhibitor : 0.173
CYP 3A4 substrate : 0.569
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MEDICINAL CHEMISTRY
QED : 0.738
SAscore : 2.913
Fsp : 0.125
MCE-18 : 18
NPscore : 1.211
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.006
H-HT : 0.627
DILI : 0.978
AMES Toxicity : 0.694
Rat Oral Acute Toxicity : 0.237
FDAMDD : 0.44
Skin Sensitization : 0.899
Carcinogencity : 0.782
Eye Corrosion : 0.019
Eye Irritation : 0.932
Respiratory Toxicity : 0.124
Bioconcentration Factor : 1.634
IGC50 : 4.302
LC50FM : 5.048
LC50DM : 5.651
NR-AR : 0.112
NR-AR-LBD: 0.02
NR-AhR : 0.866
NR-Aromatase : 0.835
NR-ER : 0.355
NR-ER-LBD : 0.466
NR-PPAR-gamma : 0.249
SR-ARE : 0.756
SR-ATAD5 : 0.652
SR-HSE : 0.035
SR-MMP : 0.697
SR-p53 : 0.744
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.93
t1/2 : 0.555
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