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Details of : Trans-5-Hydroxy-L-Pipecolic-Acid
Canonical Smiles : C1Cc(Ncc1O)C(=O)O
Inchi Key : Rkeykdxxzcicfz-Uhfffaoysa-N
IUPAC : 5-Hydroxypiperidine-2-Carboxylic Acid
Pubchem ID : 151730
Smiles : O=C(O)C1CCC(O)CN1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 145.07
Volume : 138.507
Density : 1.047
nHA : 4
nHD : 3
nRot : 1
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 2
TPSA : 69.56
logS : -0.579
logP: -2.531
logD7.4 : -1.274
ABSORPTION
Caco-2 Permeability : -5.977
MDCK Permeability : 0.000387331
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.539
F20% : 0.078
F30% : 0.84
DISTRIBUTION
PPB : 0.0871257
VD : 0.528
BBB Penetration : 0.448
Fu : 0.900502
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.057
CYP 2C19 inhibitor : 0.04
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.233
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.226
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.023
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MEDICINAL CHEMISTRY
QED : 0.451
SAscore : 3.361
Fsp : 0.833
MCE-18 : 17.455
NPscore : 1.51
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 : 0.161
DILI : 0.022
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.803
Skin Sensitization : 0.239
Carcinogencity : 0.083
Eye Corrosion : 0.012
Eye Irritation : 0.105
Respiratory Toxicity : 0.338
Bioconcentration Factor : 0.136
IGC50 : 2.205
LC50FM : 2.95
LC50DM : 3.505
NR-AR : 0.01
NR-AR-LBD: 0.004
NR-AhR : 0.007
NR-Aromatase : 0.002
NR-ER : 0.144
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.006
SR-ARE : 0.025
SR-ATAD5 : 0.007
SR-HSE : 0.005
SR-MMP : 0.006
SR-p53 : 0.016
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 : 4.867
t1/2 : 0.711
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