NPs Basic Information

Name
L-ornithine
Molecular Formula C5H12N2O2
IUPAC Name*
(2S)-2,5-diaminopentanoic acid
SMILES
C(C[C@@H](C(=O)O)N)CN
InChI
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
InChIKey
AHLPHDHHMVZTML-BYPYZUCNSA-N
Synonyms
L-ornithine; ornithine; 70-26-8; (S)-2,5-Diaminopentanoic acid; (S)-Ornithine; (S)-2,5-diaminovaleric acid; Ornithine [INN]; (2S)-2,5-diaminopentanoic acid; L-Norvaline, 5-amino-; (S)-alpha,delta-Diaminovaleric acid; Ornithinum [Latin]; Ornitina [Spanish]; Ornithine (VAN); (+)-S-Ornithine; (S)-2,5-Diaminopentanoate; Ornithine, (L)-Isomer; Pentanoic acid, 2,5-diamino-, (S)-; ORNITHINE, L-; L-Ornithine, HCl; BRN 1722298; L-(-)-Ornithine; CHEBI:15729; NSC-758894; E524N2IXA3; Ornithine (INN); L( )-Ornithine; 5-amino-L-Norvaline; Ornithinum; Ornitina; ORN; L(-)-Ornithine; EINECS 200-731-7; UNII-E524N2IXA3; levo-ornithine; 1hqg; 1lah; 3jdw; 25104-12-5; L-Ornithine (9CI); 5-diaminopentanoic acid; ORNITHINE [MI]; ORNITHINE [INCI]; (S)-a,d-Diaminovalerate; Ornithine, L- (8CI); bmse000162; ORNITHINE [MART.]; ORNITHINE [WHO-DD]; SCHEMBL8579; GTPL725; (S)-a,d-Diaminovaleric acid; 4-04-00-02644 (Beilstein Handbook Reference); Pentanoic acid, 2,5-diamino; CHEMBL446143; alpha, delta-diaminovaleric acid; DTXSID00883219; L-Ornithine2,5-Diaminovalericacid; Pharmakon1600-01504524; HY-B1352; ZINC1532530; (R,S)-2,5-Diamino-pentanoic acid; BDBM50487430; L-Ornithine;2,5-Diaminovaleric acid; MFCD00242584; NSC758894; s4857; AKOS006239312; CS-4817; DB00129; NSC 758894; SMP2_000009; NCGC00263569-01; AC-13803; AS-80993; (S)-2; S4653; EN300-96942; C00077; D08302; LYSINE ACETATE IMPURITY E [EP IMPURITY]; 070O268; A866639; Q410198; W-104562; 8AB10027-4D34-488A-9F55-E86692CA2853
CAS 70-26-8
PubChem CID 6262
ChEMBL ID CHEMBL446143
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: L-alpha-amino acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 132.16 ALogp: -4.4
HBD: 3 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 89.3 Aromatic Rings: 0
Heavy Atoms: 9 QED Weighted: 0.486

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.295 MDCK Permeability: 0.00817485
Pgp-inhibitor: 0.005 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.132 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.323 Plasma Protein Binding (PPB): 7.53%
Volume Distribution (VD): 0.694 Fu: 93.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.009 CYP1A2-substrate: 0.04
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.119
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.28
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.035

ADMET: Excretion

Clearance (CL): 6.328 Half-life (T1/2): 0.515

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.066
Drug-inuced Liver Injury (DILI): 0.008 AMES Toxicity: 0.317
Rat Oral Acute Toxicity: 0.139 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.476 Carcinogencity: 0.08
Eye Corrosion: 0.018 Eye Irritation: 0.09
Respiratory Toxicity: 0.294
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.