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Details of : Epsilon-N-Methyl-Lysine
Canonical Smiles : CNCCCCC(C(=O)O)N
Inchi Key : PQNASZJZHFPQLE-LURJTMIESA-N
IUPAC : (2S)-2-amino-6-(methylamino)hexanoic acid
Pubchem ID : 164795
Smiles : CNCCCCC(N)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 160.12
Volume : 166.566
Density : 0.961
nHA : 4
nHD : 4
nRot : 6
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 6
Stereo Centers : 1
TPSA : 75.35
logS : -0.841
logP: -3.397
logD7.4 : -1.155
ABSORPTION
Caco-2 Permeability : -5.875
MDCK Permeability : 0.000305537
Pgp-inhibitor : 0.007
Pgp-substrate : 0.006
HIA : 0.339
F20% : 0.003
F30% : 0.003
DISTRIBUTION
PPB : 0.101419
VD : 0.902
BBB Penetration : 0.367
Fu : 0.984507
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.052
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.097
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.283
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.031
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MEDICINAL CHEMISTRY
QED : 0.47
SAscore : 2.527
Fsp : 0.857
MCE-18 : 2
NPscore : 1.208
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 : 0.034
H-HT : 0.057
DILI : 0.008
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.123
FDAMDD : 0.022
Skin Sensitization : 0.643
Carcinogencity : 0.05
Eye Corrosion : 0.008
Eye Irritation : 0.061
Respiratory Toxicity : 0.64
Bioconcentration Factor : 0.125
IGC50 : 2.394
LC50FM : 2.622
LC50DM : 3.359
NR-AR : 0.01
NR-AR-LBD: 0.001
NR-AhR : 0.009
NR-Aromatase : 0.003
NR-ER : 0.129
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.004
SR-ARE : 0.018
SR-ATAD5 : 0.006
SR-HSE : 0.005
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 : 7.598
t1/2 : 0.537
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