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	Undecanoic acid
	Molecular Formula	C11H22O2
	IUPAC Name*	undecanoic acid
	SMILES	CCCCCCCCCCC(=O)O
	InChI	InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
	InChIKey	ZDPHROOEEOARMN-UHFFFAOYSA-N
	Synonyms	UNDECANOIC ACID; 112-37-8; Hendecanoic acid; Undecylic acid; undecanoate; n-Undecanoic acid; n-Undecoic acid; n-Undecylic acid; Undecoic acid; 1-Decanecarboxylic acid; FEMA No. 3245; undecanoicacid; Undecanoate [USAN]; Undekansaeure; NSC-7885; CHEBI:32368; MFCD00002730; Undecanoate;Hendecanoic acid; 138ON3IIQG; NSC7885; 1-decanecarboxylate; C11:0; NSC 7885; EINECS 203-964-2; UNII-138ON3IIQG; BRN 1759287; AI3-02280; undecansäure; Undecanoic acid, 98%; DSSTox_CID_1690; bmse000563; SCHEMBL9266; DSSTox_RID_76286; NCIOpen2_009435; DSSTox_GSID_21690; 4-02-00-01068 (Beilstein Handbook Reference); WLN: QV10; CH3-[CH2]9-COOH; UNDECANOIC ACID [FHFI]; UNDECANOIC ACID [INCI]; CHEMBL108030; GTPL5533; QSPL 035; QSPL 155; QSPL 192; DTXSID8021690; Undecanoic acid, >=97%, FG; HMS3740G13; ZINC1586297; Tox21_201031; Undecanoic acid, analytical standard; BDBM50511006; LMFA01010011; AKOS000276906; AM85321; CS-W004282; DS-6048; HY-W004282; PB44018; NCGC00248901-01; NCGC00258584-01; BP-27912; CAS-112-37-8; Hendecanoic Acid/Undecanoic Acid(C11:0); SY007756; FT-0689759; S9454; U0004; EN300-19485; C17715; P19940; A802562; Q425988; J-002761; 75EF58E9-1C6B-4875-8B82-D0B7A10FAEA2; F2191-0248; Z104473988
	CAS	112-37-8
	PubChem CID	8180
	ChEMBL ID	CHEMBL108030

*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: Medium-chain fatty 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:	186.29	ALogp:	3.7
HBD:	1	HBA:	2
Rotatable Bonds:	9	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	13	QED Weighted:	0.544

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.871	MDCK Permeability:	0.00003170
Pgp-inhibitor:	0.065	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.865
30% Bioavailability (F30%):	0.973

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.66	Plasma Protein Binding (PPB):	95.57%
Volume Distribution (VD):	0.287	Fu:	2.82%

ADMET: Metabolism

CYP1A2-inhibitor:	0.111	CYP1A2-substrate:	0.314
CYP2C19-inhibitor:	0.033	CYP2C19-substrate:	0.515
CYP2C9-inhibitor:	0.188	CYP2C9-substrate:	0.979
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.103
CYP3A4-inhibitor:	0.01	CYP3A4-substrate:	0.033

ADMET: Excretion

Clearance (CL):

2.361

Half-life (T1/2):

0.786

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.036
Drug-inuced Liver Injury (DILI):	0.043	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.059	Maximum Recommended Daily Dose:	0.017
Skin Sensitization:	0.549	Carcinogencity:	0.109
Eye Corrosion:	0.98	Eye Irritation:	0.987
Respiratory Toxicity:	0.649

*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
ENC000102		0.923			D0Z5BC		0.636
ENC000088		0.917			D0XN8C		0.557
ENC000263		0.833			D0O1PH		0.545
ENC000378		0.800			D0E4WR		0.543
ENC000556		0.756			D07ILQ		0.500
ENC000030		0.750			D05ATI		0.482
ENC000466		0.750			D0O1TC		0.478
ENC000050		0.706			D0FD0H		0.463
ENC000472		0.705			D03ZJE		0.439
ENC000399		0.705			D0I4DQ		0.438

*Note: the compound similarity was calculated by RDKIT.