Canonical Smiles : Cc(=O)Occ1=Coc=C2C1=Cc=C2C=O
Inchi Key : Qiuovirifzocll-Uhfffaoysa-N
IUPAC : (7-Formylcyclopenta[C]Pyran-4-Yl)Methyl Acetate
Pubchem ID : 159846
Smiles : CC(=O)OCc1cocc2c(C=O)ccc1-2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.06
Volume : 218.338
Density : 0.999
nHA : 4
nHD : 0
nRot : 4
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.333
Stereo Centers : 0
TPSA : 56.51
logS : -3.026
logP: 1.846
logD7.4 : 2.431
ABSORPTION
Caco-2 Permeability : -4.53
MDCK Permeability : 0.0000225324
Pgp-inhibitor : 0.001
Pgp-substrate : 0.051
HIA : 0.008
F20% : 0.014
F30% : 0.014
DISTRIBUTION
PPB : 0.805629
VD : 1.293
BBB Penetration : 0.973
Fu : 0.241227
METABOLISM
CYP 1A2 inhibitor : 0.947
CYP 1A2 substrate : 0.088
CYP 2C19 inhibitor : 0.644
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.167
CYP 2D6 inhibitor : 0.298
CYP 2D6 substrate : 0.436
CYP 3A4 inhibitor : 0.414
CYP 3A4 substrate : 0.209
|
|
MEDICINAL CHEMISTRY
QED : 0.585
SAscore : 2.831
Fsp : 0.167
MCE-18 : 11
NPscore : 1.131
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.133
DILI : 0.28
AMES Toxicity : 0.959
Rat Oral Acute Toxicity : 0.969
FDAMDD : 0.061
Skin Sensitization : 0.138
Carcinogencity : 0.912
Eye Corrosion : 0.133
Eye Irritation : 0.929
Respiratory Toxicity : 0.68
Bioconcentration Factor : 0.536
IGC50 : 4.238
LC50FM : 5.562
LC50DM : 5.747
NR-AR : 0.58
NR-AR-LBD: 0.253
NR-AhR : 0.758
NR-Aromatase : 0.027
NR-ER : 0.897
NR-ER-LBD : 0.074
NR-PPAR-gamma : 0.238
SR-ARE : 0.341
SR-ATAD5 : 0.95
SR-HSE : 0.02
SR-MMP : 0.276
SR-p53 : 0.829
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.954
t1/2 : 0.784
|