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Details of : N-N-Diethyl-Leucine
Canonical Smiles : C(C)N([C@@H](CC(C)C)C(=O)O)CC
Inchi Key : DZDIAOYBVKXUQF-VIFPVBQESA-N
IUPAC : Diethyl-L-Leucine
Pubchem ID :
Smiles : CCN(CC)C(CC(C)C)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 187.16
Volume : 207.457
Density : 0.902
nHA : 3
nHD : 1
nRot : 6
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 1
Flexibility : 6
Stereo Centers : 1
TPSA : 40.54
logS : -1.318
logP: 1.651
logD7.4 : 1.197
ABSORPTION
Caco-2 Permeability : -4.796
MDCK Permeability : 0.0000476533
Pgp-inhibitor : 0
Pgp-substrate : 0.754
HIA : 0.005
F20% : 0.006
F30% : 0.083
DISTRIBUTION
PPB : 0.168679
VD : 0.688
BBB Penetration : 0.638
Fu : 0.733249
METABOLISM
CYP 1A2 inhibitor : 0.067
CYP 1A2 substrate : 0.213
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.697
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.557
CYP 2D6 inhibitor : 0.128
CYP 2D6 substrate : 0.301
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.074
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MEDICINAL CHEMISTRY
QED : 0.689
SAscore : 2.738
Fsp : 0.9
MCE-18 : 4
NPscore : -0.115
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 : 0.012
H-HT : 0.595
DILI : 0.046
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.104
FDAMDD : 0.017
Skin Sensitization : 0.088
Carcinogencity : 0.022
Eye Corrosion : 0.027
Eye Irritation : 0.428
Respiratory Toxicity : 0.855
Bioconcentration Factor : 0.329
IGC50 : 2.748
LC50FM : 2.679
LC50DM : 3.22
NR-AR : 0.038
NR-AR-LBD: 0.002
NR-AhR : 0.011
NR-Aromatase : 0.003
NR-ER : 0.365
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.006
SR-ARE : 0.017
SR-ATAD5 : 0.005
SR-HSE : 0.007
SR-MMP : 0.005
SR-p53 : 0.006
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 : 13.669
t1/2 : 0.803
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