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Details of : N-N-Dimethyl-Leucine
Canonical Smiles : CC(C)CC(C(=O)O)N(C)C
Inchi Key : FZLYRJBAUQHHIH-ZETCQYMHSA-N
IUPAC : (2S)-2-(dimethylamino)-4-methylpentanoic acid
Pubchem ID : 11658330
Smiles : CC(C)CC(C(=O)O)N(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 159.13
Volume : 172.865
Density : 0.921
nHA : 3
nHD : 1
nRot : 4
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 4
Stereo Centers : 1
TPSA : 40.54
logS : -0.62
logP: -0.287
logD7.4 : 0.733
ABSORPTION
Caco-2 Permeability : -5.8
MDCK Permeability : 0.000260406
Pgp-inhibitor : 0
Pgp-substrate : 0.029
HIA : 0.01
F20% : 0.002
F30% : 0.006
DISTRIBUTION
PPB : 0.0969362
VD : 0.975
BBB Penetration : 0.83
Fu : 0.881249
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.205
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.875
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.815
CYP 2D6 inhibitor : 0.037
CYP 2D6 substrate : 0.525
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.118
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MEDICINAL CHEMISTRY
QED : 0.666
SAscore : 2.729
Fsp : 0.875
MCE-18 : 4
NPscore : 0.438
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 : 0.013
H-HT : 0.624
DILI : 0.132
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.398
FDAMDD : 0.016
Skin Sensitization : 0.109
Carcinogencity : 0.056
Eye Corrosion : 0.074
Eye Irritation : 0.538
Respiratory Toxicity : 0.505
Bioconcentration Factor : 0.227
IGC50 : 2.781
LC50FM : 3.021
LC50DM : 3.364
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.002
NR-ER : 0.505
NR-ER-LBD : 0.035
NR-PPAR-gamma : 0.004
SR-ARE : 0.013
SR-ATAD5 : 0.003
SR-HSE : 0.005
SR-MMP : 0.003
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.355
t1/2 : 0.73
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