Canonical Smiles : CC1=C(C(=O)C2=C(C1=O)OC3=CC=CC(=C3CC2)O)OC
Inchi Key : JVENVIUECZOPJL-UHFFFAOYSA-N
IUPAC : 7-hydroxy-3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione
Pubchem ID : 16680046
Smiles : CC1=C(C(=O)C2=C(C1=O)OC3=CC=CC(=C3CC2)O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 286.08
Volume : 285.119
Density : 1.003
nHA : 5
nHD : 3
nRot : 1
nRing : 3
Max Ring : 15
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 0
TPSA : 79.15
logS : -3.664
logP: 4.039
logD7.4 : 3.123
ABSORPTION
Caco-2 Permeability : -5.007
MDCK Permeability : 0.0000187712
Pgp-inhibitor : 0.023
Pgp-substrate : 0.002
HIA : 0.02
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 1.00285
VD : 0.437
BBB Penetration : 0.023
Fu : 0.0192947
METABOLISM
CYP 1A2 inhibitor : 0.93
CYP 1A2 substrate : 0.915
CYP 2C19 inhibitor : 0.258
CYP 2C19 substrate : 0.517
CYP 2C9 inhibitor : 0.372
CYP 2C9 substrate : 0.84
CYP 2D6 inhibitor : 0.434
CYP 2D6 substrate : 0.861
CYP 3A4 inhibitor : 0.266
CYP 3A4 substrate : 0.254
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MEDICINAL CHEMISTRY
QED : 0.597
SAscore : 3.068
Fsp : 0.125
MCE-18 : 36
NPscore : 1.82
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.056
DILI : 0.742
AMES Toxicity : 0.135
Rat Oral Acute Toxicity : 0.99
FDAMDD : 0.821
Skin Sensitization : 0.957
Carcinogencity : 0.585
Eye Corrosion : 0.009
Eye Irritation : 0.934
Respiratory Toxicity : 0.456
Bioconcentration Factor : 1.1
IGC50 : 3.846
LC50FM : 4.854
LC50DM : 6.243
NR-AR : 0.006
NR-AR-LBD: 0.038
NR-AhR : 0.943
NR-Aromatase : 0.896
NR-ER : 0.727
NR-ER-LBD : 0.653
NR-PPAR-gamma : 0.92
SR-ARE : 0.873
SR-ATAD5 : 0.71
SR-HSE : 0.882
SR-MMP : 0.944
SR-p53 : 0.971
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 11
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.361
t1/2 : 0.705
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