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Details of : N-Alpha-Acetyl-L-Arginine
Canonical Smiles : Cc(=O)Nc(Cccn=C(N)N)C(=O)O
Inchi Key : Sneiumqyrcdych-Lurjtmiesa-N
IUPAC : (2S)-2-Acetamido-5-(Diaminomethylideneamino)Pentanoic Acid
Pubchem ID :
67427
Smiles : CC(=O)NC(CCCN=C(N)N)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 216.12
Volume : 209.373
Density : 1.032
nHA : 7
nHD : 6
nRot : 7
nRing : 0
Max Ring : 0
nHet: 7
fChar : 0
nRig : 3
Flexibility : 2.333
Stereo Centers : 1
TPSA : 130.8
logS : -0.962
logP: -2.085
logD7.4 : -1.627
ABSORPTION
Caco-2 Permeability : -6.253
MDCK Permeability : 0.00179795
Pgp-inhibitor : 0.005
Pgp-substrate : 0.984
HIA : 0.013
F20% : 0.012
F30% : 0.011
DISTRIBUTION
PPB : 0.0763533
VD : 0.45
BBB Penetration : 0.803
Fu : 0.87787
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.047
CYP 2C19 inhibitor : 0.017
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.026
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.18
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.011
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MEDICINAL CHEMISTRY
QED : 0.247
SAscore : 2.597
Fsp : 0.625
MCE-18 : 4
NPscore : 0.956
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.083
H-HT : 0.073
DILI : 0.054
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.017
Skin Sensitization : 0.275
Carcinogencity : 0.074
Eye Corrosion : 0.003
Eye Irritation : 0.031
Respiratory Toxicity : 0.039
Bioconcentration Factor : -0.324
IGC50 : 1.621
LC50FM : 2.847
LC50DM : 2.381
NR-AR : 0.059
NR-AR-LBD: 0.001
NR-AhR : 0.004
NR-Aromatase : 0.002
NR-ER : 0.306
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.003
SR-ARE : 0.068
SR-ATAD5 : 0.003
SR-HSE : 0.003
SR-MMP : 0.007
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.452
t1/2 : 0.292
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