Canonical Smiles : COC1=CC(=O)C2=C(C1=O)CCC3=CC=CC=C3O2
Inchi Key : LAAFMXBDDPXIKZ-UHFFFAOYSA-N
IUPAC : 3-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione
Pubchem ID : 16680047
Smiles : COC1=CC(=O)C2=C(C1=O)CCC3=CC=CC=C3O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 256.07
Volume : 259.033
Density : 0.989
nHA : 4
nHD : 2
nRot : 1
nRing : 3
Max Ring : 15
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 0
TPSA : 58.92
logS : -3.901
logP: 3.709
logD7.4 : 3.348
ABSORPTION
Caco-2 Permeability : -4.932
MDCK Permeability : 0.0000210114
Pgp-inhibitor : 0.034
Pgp-substrate : 0.003
HIA : 0.007
F20% : 0.008
F30% : 0.004
DISTRIBUTION
PPB : 0.998767
VD : 0.525
BBB Penetration : 0.178
Fu : 0.0136473
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.924
CYP 2C19 inhibitor : 0.605
CYP 2C19 substrate : 0.561
CYP 2C9 inhibitor : 0.397
CYP 2C9 substrate : 0.882
CYP 2D6 inhibitor : 0.608
CYP 2D6 substrate : 0.921
CYP 3A4 inhibitor : 0.306
CYP 3A4 substrate : 0.328
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MEDICINAL CHEMISTRY
QED : 0.655
SAscore : 2.669
Fsp : 0.067
MCE-18 : 32
NPscore : 1.613
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.067
DILI : 0.684
AMES Toxicity : 0.44
Rat Oral Acute Toxicity : 0.979
FDAMDD : 0.624
Skin Sensitization : 0.956
Carcinogencity : 0.782
Eye Corrosion : 0.015
Eye Irritation : 0.933
Respiratory Toxicity : 0.834
Bioconcentration Factor : 1.025
IGC50 : 3.75
LC50FM : 4.763
LC50DM : 5.454
NR-AR : 0.009
NR-AR-LBD: 0.084
NR-AhR : 0.952
NR-Aromatase : 0.8
NR-ER : 0.71
NR-ER-LBD : 0.71
NR-PPAR-gamma : 0.961
SR-ARE : 0.905
SR-ATAD5 : 0.794
SR-HSE : 0.927
SR-MMP : 0.945
SR-p53 : 0.951
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 : 9.11
t1/2 : 0.736
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