Canonical Smiles : C1CCNC1
Inchi Key : RWRDLPDLKQPQOW-UHFFFAOYSA-N
IUPAC : pyrrolidine
Pubchem ID : 31268
Smiles : C1CCNC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 71.07
Volume : 80.181
Density : 0.886
nHA : 1
nHD : 1
nRot : 0
nRing : 1
Max Ring : 5
nHet: 1
fChar : 0
nRig : 5
Flexibility : 0
Stereo Centers : 0
TPSA : 12.03
logS : 0.918
logP: 0.257
logD7.4 : -0.353
ABSORPTION
Caco-2 Permeability : -4.607
MDCK Permeability : 0.00000658264
Pgp-inhibitor : 0
Pgp-substrate : 0.597
HIA : 0.008
F20% : 0.009
F30% : 0.122
DISTRIBUTION
PPB : 0.135143
VD : 1.764
BBB Penetration : 0.894
Fu : 0.877382
METABOLISM
CYP 1A2 inhibitor : 0.048
CYP 1A2 substrate : 0.116
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.842
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.121
CYP 2D6 inhibitor : 0.023
CYP 2D6 substrate : 0.843
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.286
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MEDICINAL CHEMISTRY
QED : 0.435
SAscore : 2.192
Fsp : 1
MCE-18 : 6
NPscore : 0.195
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 : 0.022
H-HT : 0.132
DILI : 0.052
AMES Toxicity : 0.089
Rat Oral Acute Toxicity : 0.894
FDAMDD : 0.049
Skin Sensitization : 0.916
Carcinogencity : 0.067
Eye Corrosion : 0.974
Eye Irritation : 0.971
Respiratory Toxicity : 0.933
Bioconcentration Factor : 0.415
IGC50 : 2.049
LC50FM : 2.477
LC50DM : 3.45
NR-AR : 0.006
NR-AR-LBD: 0.002
NR-AhR : 0.02
NR-Aromatase : 0.005
NR-ER : 0.094
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.002
SR-ARE : 0.041
SR-ATAD5 : 0.014
SR-HSE : 0.053
SR-MMP : 0.004
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.877
t1/2 : 0.513
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