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Details of : Ethyl-Piperidine
Canonical Smiles : Ccoc(=O)C1Cccnc1
Inchi Key : Xiwbsounzwsfku-Uhfffaoysa-N
IUPAC : Ethyl Piperidine-3-Carboxylate
Pubchem ID : 98969
Smiles : CCOC(=O)C1CCCNC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 157.11
Volume : 164.309
Density : 0.956
nHA : 3
nHD : 1
nRot : 3
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 1
TPSA : 38.33
logS : 0.532
logP: 0.543
logD7.4 : 0.376
ABSORPTION
Caco-2 Permeability : -4.49
MDCK Permeability : 0.0000154877
Pgp-inhibitor : 0.002
Pgp-substrate : 0.419
HIA : 0.003
F20% : 0.008
F30% : 0.075
DISTRIBUTION
PPB : 0.092079
VD : 0.986
BBB Penetration : 0.473
Fu : 0.888278
METABOLISM
CYP 1A2 inhibitor : 0.198
CYP 1A2 substrate : 0.119
CYP 2C19 inhibitor : 0.052
CYP 2C19 substrate : 0.857
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.097
CYP 2D6 inhibitor : 0.106
CYP 2D6 substrate : 0.542
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.339
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MEDICINAL CHEMISTRY
QED : 0.595
SAscore : 2.559
Fsp : 0.875
MCE-18 : 13.333
NPscore : -0.35
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 : 0.098
H-HT : 0.102
DILI : 0.038
AMES Toxicity : 0.064
Rat Oral Acute Toxicity : 0.357
FDAMDD : 0.151
Skin Sensitization : 0.789
Carcinogencity : 0.151
Eye Corrosion : 0.623
Eye Irritation : 0.281
Respiratory Toxicity : 0.743
Bioconcentration Factor : 0.484
IGC50 : 2.402
LC50FM : 3.408
LC50DM : 3.563
NR-AR : 0.005
NR-AR-LBD: 0.003
NR-AhR : 0.01
NR-Aromatase : 0.004
NR-ER : 0.072
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.003
SR-ARE : 0.028
SR-ATAD5 : 0.008
SR-HSE : 0.068
SR-MMP : 0.004
SR-p53 : 0.007
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 : 6.969
t1/2 : 0.52
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