|
Details of : 2-methoxy-5-oxo-2
Canonical Smiles : COC1C(=CC(=O)O1)C=O
Inchi Key : JBGXXIRPAJPDPW-UHFFFAOYSA-N
IUPAC : 2-methoxy-5-oxo-2H-furan-3-carbaldehyde
Pubchem ID : 15261964
Smiles : COC1C(=CC(=O)O1)C=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 142.03
Volume : 131.027
Density : 1.084
nHA : 4
nHD : 1
nRot : 2
nRing : 1
Max Ring : 5
nHet: 4
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 59.67
logS : -1.264
logP: 0.919
logD7.4 : 1.186
ABSORPTION
Caco-2 Permeability : -4.651
MDCK Permeability : 0.000023625
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.037
F20% : 0.005
F30% : 0.72
DISTRIBUTION
PPB : 0.71604
VD : 0.908
BBB Penetration : 0.515
Fu : 0.413717
METABOLISM
CYP 1A2 inhibitor : 0.3
CYP 1A2 substrate : 0.767
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.07
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.612
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.458
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.158
|
|
MEDICINAL CHEMISTRY
QED : 0.62
SAscore : 3.493
Fsp : 0.167
MCE-18 : 6
NPscore : 0.639
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.231
DILI : 0.512
AMES Toxicity : 0.231
Rat Oral Acute Toxicity : 0.381
FDAMDD : 0.023
Skin Sensitization : 0.303
Carcinogencity : 0.658
Eye Corrosion : 0.897
Eye Irritation : 0.921
Respiratory Toxicity : 0.95
Bioconcentration Factor : 0.411
IGC50 : 2.64
LC50FM : 3.566
LC50DM : 3.679
NR-AR : 0.024
NR-AR-LBD: 0.019
NR-AhR : 0.074
NR-Aromatase : 0.02
NR-ER : 0.302
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.003
SR-ARE : 0.402
SR-ATAD5 : 0.027
SR-HSE : 0.035
SR-MMP : 0.044
SR-p53 : 0.17
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.278
t1/2 : 0.889
|
|