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Details of : Pipecolic acid
Canonical Smiles : C1CCNC(C1)C(=O)O
Inchi Key : HXEACLLIILLPRG-UHFFFAOYSA-N
IUPAC : piperidine-2-carboxylic acid
Pubchem ID : 849
Smiles : C1CCNC(C1)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 129.08
Volume : 129.717
Density : 0.995
nHA : 3
nHD : 2
nRot : 1
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 1
TPSA : 49.33
logS : -1.211
logP: -2.289
logD7.4 : -0.509
ABSORPTION
Caco-2 Permeability : -5.51
MDCK Permeability : 0.000023534
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.301
F20% : 0.007
F30% : 0.688
DISTRIBUTION
PPB : 0.0942332
VD : 0.687
BBB Penetration : 0.344
Fu : 0.909557
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.086
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.142
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.396
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.362
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.026
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MEDICINAL CHEMISTRY
QED : 0.532
SAscore : 2.654
Fsp : 0.833
MCE-18 : 14.545
NPscore : 0.869
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 : 0.113
DILI : 0.048
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.251
FDAMDD : 0.032
Skin Sensitization : 0.29
Carcinogencity : 0.204
Eye Corrosion : 0.172
Eye Irritation : 0.662
Respiratory Toxicity : 0.449
Bioconcentration Factor : 0.213
IGC50 : 2.624
LC50FM : 2.862
LC50DM : 3.404
NR-AR : 0.029
NR-AR-LBD: 0.003
NR-AhR : 0.014
NR-Aromatase : 0.004
NR-ER : 0.093
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.006
SR-ARE : 0.048
SR-ATAD5 : 0.014
SR-HSE : 0.012
SR-MMP : 0.005
SR-p53 : 0.01
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 : 4.902
t1/2 : 0.635
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