EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	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

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

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

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

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:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC000123		0.815			D0F5DO		0.543
ENC000550		0.643			D01JIA		0.500
ENC000795		0.545			D01OPV		0.484
ENC000142		0.543			D00ENY		0.455
ENC000539		0.531			D02UDJ		0.429
ENC000760		0.484			D0P0QK		0.414
ENC001215		0.333			D03CHT		0.405
ENC000937		0.327			D0X7JR		0.395
ENC000306		0.324			D0FD0H		0.382
ENC002789		0.293			D0X5SI		0.342

*Note: the compound similarity was calculated by RDKIT.