Canonical Smiles : C1CC(NC1)C2=CN=CC=C2
Inchi Key : MYKUKUCHPMASKF-UHFFFAOYSA-N
IUPAC : 3-pyrrolidin-2-ylpyridine
Pubchem ID : 412
Smiles : C1CC(NC1)C2=CN=CC=C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 148.1
Volume : 161.192
Density : 0.919
nHA : 2
nHD : 1
nRot : 1
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 1
TPSA : 24.92
logS : 0.513
logP: 0.622
logD7.4 : 0.728
ABSORPTION
Caco-2 Permeability : -4.446
MDCK Permeability : 0.00000912862
Pgp-inhibitor : 0
Pgp-substrate : 0.008
HIA : 0.011
F20% : 0.508
F30% : 0.356
DISTRIBUTION
PPB : 0.148384
VD : 2.575
BBB Penetration : 0.791
Fu : 0.845607
METABOLISM
CYP 1A2 inhibitor : 0.07
CYP 1A2 substrate : 0.732
CYP 2C19 inhibitor : 0.106
CYP 2C19 substrate : 0.851
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.449
CYP 2D6 inhibitor : 0.058
CYP 2D6 substrate : 0.889
CYP 3A4 inhibitor : 0.167
CYP 3A4 substrate : 0.468
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MEDICINAL CHEMISTRY
QED : 0.653
SAscore : 2.698
Fsp : 0.444
MCE-18 : 28.923
NPscore : -0.092
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 : 0.048
H-HT : 0.549
DILI : 0.044
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.871
FDAMDD : 0.703
Skin Sensitization : 0.904
Carcinogencity : 0.095
Eye Corrosion : 0.024
Eye Irritation : 0.044
Respiratory Toxicity : 0.923
Bioconcentration Factor : 0.557
IGC50 : 2.311
LC50FM : 2.965
LC50DM : 3.518
NR-AR : 0.006
NR-AR-LBD: 0.002
NR-AhR : 0.044
NR-Aromatase : 0.216
NR-ER : 0.084
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.002
SR-ARE : 0.05
SR-ATAD5 : 0.024
SR-HSE : 0.61
SR-MMP : 0.023
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.897
t1/2 : 0.448
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