Canonical Smiles : C1CC(NC1)C(=O)O
Inchi Key : ONIBWKKTOPOVIA-BYPYZUCNSA-N
IUPAC : (2S)-pyrrolidine-2-carboxylic acid
Pubchem ID : 145742
Smiles : O=C(O)C1CCCN1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 115.06
Volume : 112.421
Density : 1.023
nHA : 3
nHD : 2
nRot : 1
nRing : 1
Max Ring : 5
nHet: 3
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 1
TPSA : 49.33
logS : -0.967
logP: -2.616
logD7.4 : -0.824
ABSORPTION
Caco-2 Permeability : -5.666
MDCK Permeability : 0.000050774
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.317
F20% : 0.005
F30% : 0.318
DISTRIBUTION
PPB : 0.1122
VD : 0.691
BBB Penetration : 0.414
Fu : 0.947649
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.079
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.083
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.367
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.357
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.025
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MEDICINAL CHEMISTRY
QED : 0.498
SAscore : 2.736
Fsp : 0.8
MCE-18 : 14.444
NPscore : 0.98
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 : 0.014
H-HT : 0.109
DILI : 0.052
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.132
FDAMDD : 0.029
Skin Sensitization : 0.289
Carcinogencity : 0.19
Eye Corrosion : 0.154
Eye Irritation : 0.696
Respiratory Toxicity : 0.363
Bioconcentration Factor : 0.178
IGC50 : 2.49
LC50FM : 2.965
LC50DM : 3.394
NR-AR : 0.023
NR-AR-LBD: 0.003
NR-AhR : 0.012
NR-Aromatase : 0.004
NR-ER : 0.094
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.005
SR-ARE : 0.044
SR-ATAD5 : 0.014
SR-HSE : 0.01
SR-MMP : 0.005
SR-p53 : 0.011
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 : 5.273
t1/2 : 0.647
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