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	DL-Carnitine
	Molecular Formula	C7H15NO3
	IUPAC Name*	3-hydroxy-4-(trimethylazaniumyl)butanoate
	SMILES	C[N+](C)(C)CC(CC(=O)[O-])O
	InChI	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
	InChIKey	PHIQHXFUZVPYII-UHFFFAOYSA-N
	Synonyms	DL-Carnitine; Carnitine; 406-76-8; L(-)-Carnitine; 461-06-3; Carnitine DL-form; Carnitine [INN]; Carnitina; 3-hydroxy-4-(trimethylazaniumyl)butanoate; 3-hydroxy-4-(trimethylammonio)butanoate; D,L-carnitine; Levocarnitine;Vitamin B(T); (+/-)-Carnitin; S7UI8SM58A; Carnicor; CHEBI:17126; NSC-757390; (+-)-Carnitine; Excitine; Miotonal; Novaine; Vitacarn; Carnum; Miocor; Novain; MFCD00038747; Carnitin; (3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt; EINECS 206-976-6; UNII-S7UI8SM58A; Prestwick_877; (R)-3-Hydroxy-4-(trimethylammonio)butyrate; L-Carnitine (Base); L-Carnitine Base27; CARNITINE, DL-; CARNITINE [INCI]; CARNITINE [VANDF]; CARNITINE [MART.]; CARNITINE [WHO-DD]; SCHEMBL21971; CHEMBL172513; CARNITINE DL-FORM [MI]; DTXSID3022744; HY-B0399A; (1)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide; BCP02286; BCP07697; STL356005; AKOS006229283; AM82464; CS-4771; NSC 757390; 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, (+-)-; AMMONIUM, (3-CARBOXY-2-HYDROXYPROPYL)TRIMETHYL-, HYDROXIDE, inner salt, DL-; SY076118; DB-052482; DB-052484; FT-0603460; FT-0625449; FT-0632349; EN300-6389073; Q243309; F0001-2377; 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt,(2R)-
	CAS	406-76-8
	PubChem CID	288
	ChEMBL ID	CHEMBL172513

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic nitrogen compound Class: Organonitrogen compounds Subclass: Quaternary ammonium salts Direct Parent: Carnitines	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:	161.2	ALogp:	-0.2
HBD:	1	HBA:	3
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	60.4	Aromatic Rings:	0
Heavy Atoms:	11	QED Weighted:	0.525

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.041	MDCK Permeability:	0.00159364
Pgp-inhibitor:	0	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.966	20% Bioavailability (F20%):	0.985
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.304	Plasma Protein Binding (PPB):	10.04%
Volume Distribution (VD):	0.734	Fu:	96.44%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.221
CYP2C19-inhibitor:	0.015	CYP2C19-substrate:	0.044
CYP2C9-inhibitor:	0.004	CYP2C9-substrate:	0.239
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.245
CYP3A4-inhibitor:	0.003	CYP3A4-substrate:	0.019

ADMET: Excretion

Clearance (CL):

2.131

Half-life (T1/2):

0.902

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.428
Drug-inuced Liver Injury (DILI):	0.003	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.095	Maximum Recommended Daily Dose:	0.638
Skin Sensitization:	0.047	Carcinogencity:	0.032
Eye Corrosion:	0.036	Eye Irritation:	0.558
Respiratory Toxicity:	0.083

*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
ENC000015		0.484			D0G8SQ		1.000
ENC005538		0.319			D0XB8P		0.484
ENC001045		0.293			D07ZTO		0.385
ENC000225		0.270			D04MWJ		0.385
ENC000351		0.257			D02KJX		0.382
ENC000237		0.257			D0U7BW		0.333
ENC000031		0.257			D0Q9HF		0.333
ENC001138		0.250			D0C1QZ		0.333
ENC000685		0.250			D06QDR		0.283
ENC000241		0.250			D00ZOF		0.281

*Note: the compound similarity was calculated by RDKIT.