|
Details of : Phosphoenolpyruvate
Canonical Smiles : C=C(C(=O)O)OP(=O)(O)O
Inchi Key : DTBNBXWJWCWCIK-UHFFFAOYSA-N
IUPAC : 2-phosphonooxyprop-2-enoic acid
Pubchem ID : 1005
Smiles : C=C(O[PH](=O)(=O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 167.98
Volume : 127.74
Density : 1.315
nHA : 6
nHD : 2
nRot : 3
nRing : 0
Max Ring : 0
nHet: 7
fChar : 0
nRig : 4
Flexibility : 0.75
Stereo Centers : 0
TPSA : 100.9
logS : 0.415
logP: -1.569
logD7.4 : -0.569
ABSORPTION
Caco-2 Permeability : -5.753
MDCK Permeability : 0.0019991
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.857
F20% : 0.924
F30% : 0.992
DISTRIBUTION
PPB : 0.222289
VD : 0.228
BBB Penetration : 0.764
Fu : 0.721615
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.039
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.036
CYP 2C9 inhibitor : 0.025
CYP 2C9 substrate : 0.259
CYP 2D6 inhibitor : 0.075
CYP 2D6 substrate : 0.113
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.011
|
|
MEDICINAL CHEMISTRY
QED : 0.345
SAscore : 4.954
Fsp : 0
MCE-18 : 0
NPscore : 0.834
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.049
DILI : 0.578
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.197
Skin Sensitization : 0.528
Carcinogencity : 0.047
Eye Corrosion : 0.98
Eye Irritation : 0.993
Respiratory Toxicity : 0.566
Bioconcentration Factor : 0.275
IGC50 : 2.329
LC50FM : 3.702
LC50DM : 3.651
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.002
NR-ER : 0.023
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.001
SR-ARE : 0.001
SR-ATAD5 : 0.004
SR-HSE : 0.008
SR-MMP : 0.003
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.872
t1/2 : 0.807
|
|