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	Pentacosanoic acid
	Molecular Formula	C25H50O2
	IUPAC Name*	pentacosanoic acid
	SMILES	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
	InChI	InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)
	InChIKey	MWMPEAHGUXCSMY-UHFFFAOYSA-N
	Synonyms	PENTACOSANOIC ACID; 506-38-7; Hyenic acid; n-Pentacosanoic acid; 4S768OX95G; NSC-89289; C25:0; Hyenate; UNII-4S768OX95G; n-Pentacosanoate; pentacosanoic-acid; EINECS 208-036-0; NSC 89289; C24H49COOH; SCHEMBL2054087; CHEMBL4303190; DTXSID8075049; CHEBI:39420; NSC89289; LMFA01010025; MFCD00020551; ZINC32787878; AKOS015839858; FA 25:0; AS-35339; P-NITROPHENYLPHOSPHATETRISBUFFERSALT; HY-124422; CS-0086444; P0882; 562AA15C-C8EA-4109-ABAF-D8CC68CCB7C8; Q4348644
	CAS	506-38-7
	PubChem CID	10468
	ChEMBL ID	CHEMBL4303190

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acids and conjugate Direct Parent: Very long-chain fatty aci	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:	382.7	ALogp:	11.2
HBD:	1	HBA:	2
Rotatable Bonds:	23	Lipinski's rule of five:	Rejected
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	27	QED Weighted:	0.158

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.221	MDCK Permeability:	0.00000897
Pgp-inhibitor:	0	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.231
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.006	Plasma Protein Binding (PPB):	98.86%
Volume Distribution (VD):	1.717	Fu:	0.65%

ADMET: Metabolism

CYP1A2-inhibitor:	0.088	CYP1A2-substrate:	0.15
CYP2C19-inhibitor:	0.198	CYP2C19-substrate:	0.052
CYP2C9-inhibitor:	0.043	CYP2C9-substrate:	0.996
CYP2D6-inhibitor:	0.033	CYP2D6-substrate:	0.024
CYP3A4-inhibitor:	0.073	CYP3A4-substrate:	0.006

ADMET: Excretion

Clearance (CL):

2.802

Half-life (T1/2):

0.182

ADMET: Toxicity

hERG Blockers:	0.235	Human Hepatotoxicity (H-HT):	0.015
Drug-inuced Liver Injury (DILI):	0.071	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.011	Maximum Recommended Daily Dose:	0.012
Skin Sensitization:	0.959	Carcinogencity:	0.028
Eye Corrosion:	0.971	Eye Irritation:	0.919
Respiratory Toxicity:	0.818

*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
ENC000282		0.885			D00AOJ		0.768
ENC000359		0.841			D07ILQ		0.551
ENC000553		0.820			D00STJ		0.524
ENC000433		0.819			D0O1PH		0.485
ENC000724		0.814			D00FGR		0.443
ENC000357		0.808			D0Z5SM		0.419
ENC000434		0.791			D05ATI		0.359
ENC000591		0.791			D0XN8C		0.356
ENC000446		0.783			D0P1RL		0.342
ENC000915		0.773			D0Z1QC		0.333

*Note: the compound similarity was calculated by RDKIT.