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Details of : L-methionine
Canonical Smiles : CSCCC(C(=O)O)N
Inchi Key : FFEARJCKVFRZRR-BYPYZUCNSA-N
IUPAC : (2S)-2-amino-4-methylsulfanylbutanoic acid
Pubchem ID : 6137
Smiles : CSCCC(N)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 149.05
Volume : 139.486
Density : 1.069
nHA : 3
nHD : 3
nRot : 4
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 4
Stereo Centers : 1
TPSA : 63.32
logS : -1.185
logP: -2.21
logD7.4 : -0.352
ABSORPTION
Caco-2 Permeability : -5.747
MDCK Permeability : 0.00000895677
Pgp-inhibitor : 0.001
Pgp-substrate : 0.026
HIA : 0.008
F20% : 0.002
F30% : 0
DISTRIBUTION
PPB : 0.119727
VD : 0.485
BBB Penetration : 0.605
Fu : 0.859012
METABOLISM
CYP 1A2 inhibitor : 0.012
CYP 1A2 substrate : 0.063
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.319
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.24
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.057
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MEDICINAL CHEMISTRY
QED : 0.597
SAscore : 2.64
Fsp : 0.8
MCE-18 : 2
NPscore : 0.343
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.08
DILI : 0.018
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.101
FDAMDD : 0.013
Skin Sensitization : 0.147
Carcinogencity : 0.287
Eye Corrosion : 0.012
Eye Irritation : 0.105
Respiratory Toxicity : 0.235
Bioconcentration Factor : 0.339
IGC50 : 2.421
LC50FM : 2.798
LC50DM : 3.477
NR-AR : 0.025
NR-AR-LBD: 0.002
NR-AhR : 0.012
NR-Aromatase : 0.004
NR-ER : 0.086
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.006
SR-ARE : 0.021
SR-ATAD5 : 0.005
SR-HSE : 0.006
SR-MMP : 0.005
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 : 9.051
t1/2 : 0.786
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