Canonical Smiles : Cc(=C)C1Cnc(C1Cc(=O)O)C(=O)O
Inchi Key : Vlsmheggtfmbbz-Oozyflpdsa-N
IUPAC : (2S,3S,4S)-3-(Carboxymethyl)-4-Prop-1-En-2-Ylpyrrolidine-2-Carboxylic Acid
Pubchem ID : 10255
Smiles : CC(C)=C1CNC(C(=O)O)C1CC(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 213.1
Volume : 211.208
Density : 1.009
nHA : 5
nHD : 3
nRot : 3
nRing : 1
Max Ring : 5
nHet: 5
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 2
TPSA : 86.63
logS : -2.11
logP: -1.098
logD7.4 : 2.308
ABSORPTION
Caco-2 Permeability : -6.173
MDCK Permeability : 0.000149431
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.348
F20% : 0.007
F30% : 0.003
DISTRIBUTION
PPB : 0.227099
VD : 0.407
BBB Penetration : 0.321
Fu : 0.6394
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.043
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.89
CYP 2D6 inhibitor : 0.071
CYP 2D6 substrate : 0.138
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.019
|
|
MEDICINAL CHEMISTRY
QED : 0.593
SAscore : 4.009
Fsp : 0.6
MCE-18 : 21.375
NPscore : 1.223
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.224
DILI : 0.31
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.33
FDAMDD : 0.076
Skin Sensitization : 0.342
Carcinogencity : 0.4
Eye Corrosion : 0.045
Eye Irritation : 0.054
Respiratory Toxicity : 0.447
Bioconcentration Factor : 0.002
IGC50 : 2.805
LC50FM : 3.679
LC50DM : 3.661
NR-AR : 0.007
NR-AR-LBD: 0.005
NR-AhR : 0.011
NR-Aromatase : 0.003
NR-ER : 0.069
NR-ER-LBD : 0.056
NR-PPAR-gamma : 0.014
SR-ARE : 0.127
SR-ATAD5 : 0.011
SR-HSE : 0.066
SR-MMP : 0.023
SR-p53 : 0.262
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.999
t1/2 : 0.685
|