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Agmatine

PubChem CID: 199

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Compound Synonyms agmatine, 1-(4-Aminobutyl)guanidine, 306-60-5, (4-Aminobutyl)guanidine, Argmatine, 1-Amino-4-guanidobutane, N-(4-aminobutyl)guanidine, N-4-Aminobutylguanidine, guanidine, (4-aminobutyl)-, 2-(4-aminobutyl)guanidine, (4-Aminobutyl) guanidine, 1,4-Butanediamine, N-(aminoiminomethyl)-, agmatinium, 4-Guanidino-1-butanamine, 1-Amino-4-guanidinobutane, EINECS 206-187-7, NSC 56332, UNII-70J407ZL5Q, CHEBI:17431, 70J407ZL5Q, AGMATINE SULFATE ENDOGENOUS AGONIST AT, AGMATINE [MI], (4-aminobutyl)-Guanidine, NSC-56332, AGMATINE [WHO-DD], CHEMBL58343, DTXSID0040961, N-(aminoiminomethyl)-1,4-Butanediamine, AG2, Guanidine, (4-aminobutyl)- (8CI)(9CI), 1 Amino 4 guanidinobutane, .Agmatin, Spectrum_001656, Tocris-0842, SpecPlus_000500, Spectrum2_001608, Spectrum4_001905, Spectrum5_000590, Lopac-A-7127, bmse000063, bmse000812, bmse000936, 1, N-(aminoiminomethyl)-, Lopac0_000060, SCHEMBL19647, US8633208, Agmatine, KBioGR_002496, KBioGR_002550, KBioSS_002136, KBioSS_002559, DivK1c_006596, SPBio_001615, CS-WAA0304, GTPL4127, DTXCID8020961, BDBM85213, KBio1_001540, KBio2_002136, KBio2_002550, KBio2_004704, KBio2_005118, KBio2_007272, KBio2_007686, KBio3_003028, NSC_199, cMAP_000079, Guanidine, (4-aminobutyl)-(8CI), NSC56332, AKOS006230062, AKOS015894488, CCG-204155, DB08838, SDCCGMLS-0066765.P001, SDCCGSBI-0050048.P003, NCGC00015083-01, NCGC00015083-02, NCGC00015083-03, NCGC00015083-04, NCGC00015083-05, NCGC00015083-06, NCGC00015083-10, NCGC00024820-01, NCGC00024820-02, NCGC00024820-03, NCGC00024820-04, CAS_306-60-5, Guanidine, (4-aminobutyl)-(8CI)(9CI), DB-068320, NS00000073, C00179, EN300-150993, Q394317, BRD-K49738308-065-04-9, C4D19DE1-F243-434B-9E72-720B42C5AD40
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 90.4
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Np Classifier Class Polyamines
Deep Smiles NCCCCN=CN)N
Heavy Atom Count 9.0
Classyfire Class Organonitrogen compounds
Description Agmatine ((4-aminobutyl)guanidine, NH2-CH2-CH2-CH2-CH2-NH-C(-NH2)(=NH)) is the decarboxylation product of the amino acid arginine and is an intermediate in polyamine biosynthesis. It is a putative neurotransmitter. It is synthesized in the brain, stored in synaptic vesicles, accumulated by uptake, released by membrane depolarization, and inactivated by agmatinase. Agmatine binds to 2-adrenergic receptor and imidazoline binding sites, and blocks NMDA receptors and other cation ligand-gated channels. Agmatine inhibits nitric oxide synthase (NOS), and induces the release of some peptide hormones. Treatment with exogenous agmatine exerts neuroprotective effects in animal models of neurotrauma. -- Wikipedia, Agmatine ((4-aminobutyl)guanidine, NH2-CH2-CH2-CH2-CH2-NH-C(-NH2)(=NH)) is the decarboxylation product of the amino acid arginine and is an intermediate in polyamine biosynthesis. It is discussed as a putative neurotransmitter. It is synthesized in the brain, stored in synaptic vesicles, accumulated by uptake, released by membrane depolarization, and inactivated by agmatinase. Agmatine binds to ?2-adrenergic receptor and imidazoline binding sites, and blocks NMDA receptors and other cation ligand-gated channels. Agmatine inhibits nitric oxide synthase (NOS), and induces the release of some peptide hormones. Agmatine is found in many foods, some of which are fruits, kohlrabi, carob, and burdock.
Classyfire Subclass Guanidines
Isotope Atom Count 0.0
Molecular Complexity 85.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Enzyme Uniprot Id Q96A70
Uniprot Id Q96A70, Q9BSE5, Q8IZD6, Q6AY53, O15245, Q4G017, P22909, O64411, P19838, P25779, P16050, P15917, Q96KQ7, P05177, O89049, O15244, O75751, O88446, Q9R0W2, Q63089, Q9NUW8, P27338, P21397
Iupac Name 2-(4-aminobutyl)guanidine
Prediction Hob 1.0
Class Guanidines
Veber Rule True
Classyfire Superclass Organic nitrogen compounds
Target Id NPT163, NPT792, NPT208, NPT613, NPT582, NPT261
Xlogp -1.5
Superclass Organonitrogen compounds
Subclass Guanidines
Gsk 4 400 Rule True
Molecular Formula C5H14N4
Prediction Swissadme 0.0
Inchi Key QYPPJABKJHAVHS-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -0.977
Rotatable Bond Count 4.0
State Solid
Logd -1.843
Synonyms (4-aminobutyl)-Guanidine, (4-Aminobutyl)guanidine, (4-Aminobutyl)guanidinium sulphate, 1-(4-Aminobutyl)guanidine, 1-Amino-4-guanidinobutane, 1-Amino-4-guanidobutane, 1,4-Butanediamine, N-(aminoiminomethyl)-, 4-Guanidino-1-butanamine, 4-Guanidinobutylamine, Agmathine, Agmatine, Agmatine sulfate, Agmatinium, Argmatine, Guanidine, (4-aminobutyl)-, Guanidine, (4-aminobutyl)- (8CI), Guanidine, (4-aminobutyl)- (8CI)(9CI), Guanidine, (4-aminobutyl)-, sulfate (1:1), N-(4-Amino-butyl)-guanidine, N-(4-Aminobutyl)guanidine, N-(aminoiminomethyl)-1,4-Butanediamine, N-4-Aminobutylguanidine, (4-Aminobutyl) guanidine, (4-Aminobutyl)-guanidine, N-(Aminoiminomethyl)-1,4-butanediamine, 1 Amino 4 guanidinobutane, 4-(Aminobutyl)guanidine, agmatine
Substituent Name Guanidine, Carboximidamide, Hydrocarbon derivative, Primary amine, Primary aliphatic amine, Imine, Amine, Aliphatic acyclic compound
Esol Class Highly soluble
Functional Groups CN, CN=C(N)N
Compound Name Agmatine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 130.122
Formal Charge 0.0
Monoisotopic Mass 130.122
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 130.19
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol 0.41989100000000007
Inchi InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
Smiles C(CCN=C(N)N)CN
Nring 0.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Guanidines
Np Classifier Superclass Ornithine alkaloids

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