Mrv0541 09081312202D          

  9  8  0  0  1  0            999 V2000
   -1.6671    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.1833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  1  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00129

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
AHLPHDHHMVZTML-BYPYZUCNSA-N

> <FORMULA>
C5H12N2O2

> <MOLECULAR_WEIGHT>
132.161

> <EXACT_MASS>
132.089877638

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9957360640436256

> <JCHEM_AVERAGE_POLARIZABILITY>
13.85326140764592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,5-diaminopentanoic acid

> <ALOGPS_LOGP>
-3.64

> <JCHEM_LOGP>
-3.6582876081320586

> <ALOGPS_LOGS>
0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.666422703275891

> <JCHEM_PKA_STRONGEST_BASIC>
10.2868213384358

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
33.20850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00129

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00043

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Ornithine

> <SYNONYMS>
(S)-2,5-Diaminopentanoate; (S)-2,5-Diaminopentanoic acid; (S)-2,5-diaminovaleric acid; (S)-ornithine; (S)-α,δ-diaminovaleric acid; L-Ornithine; levo-ornithine; Ornithine; Ornithinum; Ornitina

> <PRODUCTS>
Primene; Primene 10%; Primene 10%-liq IV

> <SALTS>
Ornithine aspartate; Ornithine dihydrochloride; Ornithine hydrochloride; Ornithine oxoglurate

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