Canonical Smiles : CC1=C(C(=O)C2=C(C1=O)OC3=C(CC2)C=C(C=C3)O)OC
Inchi Key : ATBQBNKWWGOEFJ-UHFFFAOYSA-N
IUPAC : 8-hydroxy-3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione
Pubchem ID : 16679966
Smiles : COc1c(C)c(O)c2c(c1O)C=Cc1cc(O)ccc1O2
Click here to download sdf file
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 : -3.643
logP: 3.817
logD7.4 : 3.043
ABSORPTION
Caco-2 Permeability : -4.969
MDCK Permeability : 0.0000176592
Pgp-inhibitor : 0.005
Pgp-substrate : 0.003
HIA : 0.018
F20% : 0.004
F30% : 0.002
DISTRIBUTION
PPB : 1.00002
VD : 0.412
BBB Penetration : 0.016
Fu : 0.0236839
METABOLISM
CYP 1A2 inhibitor : 0.936
CYP 1A2 substrate : 0.914
CYP 2C19 inhibitor : 0.204
CYP 2C19 substrate : 0.405
CYP 2C9 inhibitor : 0.348
CYP 2C9 substrate : 0.888
CYP 2D6 inhibitor : 0.433
CYP 2D6 substrate : 0.897
CYP 3A4 inhibitor : 0.231
CYP 3A4 substrate : 0.271
|
|
MEDICINAL CHEMISTRY
QED : 0.597
SAscore : 2.983
Fsp : 0.125
MCE-18 : 36
NPscore : 1.922
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.043
H-HT : 0.086
DILI : 0.436
AMES Toxicity : 0.114
Rat Oral Acute Toxicity : 0.974
FDAMDD : 0.847
Skin Sensitization : 0.958
Carcinogencity : 0.482
Eye Corrosion : 0.004
Eye Irritation : 0.918
Respiratory Toxicity : 0.644
Bioconcentration Factor : 1.051
IGC50 : 3.952
LC50FM : 4.615
LC50DM : 6.25
NR-AR : 0.008
NR-AR-LBD: 0.095
NR-AhR : 0.968
NR-Aromatase : 0.859
NR-ER : 0.887
NR-ER-LBD : 0.806
NR-PPAR-gamma : 0.923
SR-ARE : 0.907
SR-ATAD5 : 0.832
SR-HSE : 0.926
SR-MMP : 0.968
SR-p53 : 0.97
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 : 10.487
t1/2 : 0.808
|