Canonical Smiles : C1C(Ncc2=C1N=Cn2)C(=O)O
Inchi Key : Ycfjxoffqlpchd-Yfkpbyrvsa-N
IUPAC : (6S)-4,5,6,7-Tetrahydro-3H-Imidazo[4,5-C]Pyridine-6-Carboxylic Acid
Pubchem ID : 162899
Smiles : O=C(O)C1Cc2[nH]cnc2CN1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 167.07
Volume : 155.177
Density : 1.077
nHA : 5
nHD : 3
nRot : 1
nRing : 2
Max Ring : 9
nHet: 5
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 1
TPSA : 78.01
logS : -1.641
logP: -2.539
logD7.4 : -0.856
ABSORPTION
Caco-2 Permeability : -5.708
MDCK Permeability : 0.00000190374
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.016
F20% : 0.013
F30% : 0.016
DISTRIBUTION
PPB : 0.126732
VD : 0.619
BBB Penetration : 0.863
Fu : 0.955047
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.116
CYP 2C19 inhibitor : 0.047
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.866
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.106
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.031
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MEDICINAL CHEMISTRY
QED : 0.527
SAscore : 3.642
Fsp : 0.429
MCE-18 : 36
NPscore : -0.014
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 : 0.019
H-HT : 0.131
DILI : 0.366
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.236
FDAMDD : 0.152
Skin Sensitization : 0.663
Carcinogencity : 0.079
Eye Corrosion : 0.005
Eye Irritation : 0.075
Respiratory Toxicity : 0.166
Bioconcentration Factor : -0.115
IGC50 : 2.545
LC50FM : 3.225
LC50DM : 3.487
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.004
NR-ER : 0.046
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.007
SR-ARE : 0.03
SR-ATAD5 : 0.014
SR-HSE : 0.005
SR-MMP : 0.007
SR-p53 : 0.014
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 : 4.814
t1/2 : 0.868
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