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	Nonanoic acid
	Molecular Formula	C9H18O2
	IUPAC Name*	nonanoic acid
	SMILES	CCCCCCCCC(=O)O
	InChI	InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
	InChIKey	FBUKVWPVBMHYJY-UHFFFAOYSA-N
	Synonyms	NONANOIC ACID; Pelargonic acid; 112-05-0; n-Nonanoic acid; Nonoic acid; Nonylic acid; Pelargic acid; n-Nonylic acid; 1-Octanecarboxylic acid; n-Nonoic acid; Pelargon; Nonanoate; Cirrasol 185A; Hexacid C-9; Emfac 1202; 1-nonanoic acid; FEMA No. 2784; Nonansaeure; Pelargonsaeure; pergonic acid; 68937-75-7; MFCD00004433; nonoate; NSC 62787; Nonanoic Acid Anion; CHEBI:29019; CH3-[CH2]7-COOH; 97SEH7577T; pergonate; n-nonanoate; NSC-62787; 1-nonanoate; C9:0; 1-octanecarboxylate; DSSTox_CID_1641; DSSTox_RID_76255; DSSTox_GSID_21641; Pelargon [Russian]; 1-Octanecarboxyic acid; CAS-112-05-0; NSC-65450; NSC-65455; HSDB 5554; EINECS 203-931-2; EPA Pesticide Chemical Code 217500; BRN 1752351; n-Pelargonate; UNII-97SEH7577T; AI3-04164; n-Nonylate; n-Nonoate; n-pelargonic acid; KNA; EINECS 273-086-2; Caprylic-Capric Acid; GRANTRICO; THINEX; Nonanoic acid, 96%; 3sz1; Caprylic / capric acid; Emery's L-114; Pelargonic Acid 1202; Emery 1202; Emery 1203; octane-1-carboxylic acid; Nonanoic acid, >=97%; bmse000499; EC 203-931-2; EC 273-086-2; Caprylic-Capric Acid 658; WLN: QV8; NCIOpen2_000142; NCIOpen2_000179; NCIOpen2_001763; NCIOpen2_002882; NCIOpen2_003483; NONANOIC ACID [FCC]; SCHEMBL21966; Emery 1202 (Salt/Mix); NONANOIC ACID [FHFI]; NONANOIC ACID [HSDB]; PELARGONIC ACID [MI]; 4-02-00-01018 (Beilstein Handbook Reference); MLS001066339; PELARGONIC ACID [INCI]; CHEMBL108436; Nonanoic acid, >=96%, FG; QSPL 030; DTXSID3021641; HMS2269L08; Nonanoic acid, analytical standard; HY-N7057; Nonanoic acid, natural, 98%, FG; NSC62787; ZINC1529234; Tox21_202426; Tox21_300022; BBL027459; BDBM50556776; LMFA01010009; s4949; STL372710; AKOS000118981; NONANOIC ACID MFC9 H18 O2; CCG-231471; NCGC00164328-01; NCGC00164328-02; NCGC00164328-03; NCGC00253958-01; NCGC00259975-01; BP-27910; SMR000112203; VS-08541; CS-0076036; FT-0660055; N0288; P0952; EN300-19260; C01601; A802476; Q369777; Q-201488; F0001-2447; Z104473336; F57B4D17-8824-403B-AE1B-FA425608BB39
	CAS	112-05-0
	PubChem CID	8158
	ChEMBL ID	CHEMBL108436

*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:	158.24	ALogp:	3.5
HBD:	1	HBA:	2
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	11	QED Weighted:	0.574

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.823	MDCK Permeability:	0.00003210
Pgp-inhibitor:	0.026	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.724
30% Bioavailability (F30%):	0.946

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.839	Plasma Protein Binding (PPB):	92.67%
Volume Distribution (VD):	0.253	Fu:	8.07%

ADMET: Metabolism

CYP1A2-inhibitor:	0.069	CYP1A2-substrate:	0.484
CYP2C19-inhibitor:	0.025	CYP2C19-substrate:	0.68
CYP2C9-inhibitor:	0.065	CYP2C9-substrate:	0.971
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.138
CYP3A4-inhibitor:	0.007	CYP3A4-substrate:	0.038

ADMET: Excretion

Clearance (CL):

3.242

Half-life (T1/2):

0.799

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.042
Drug-inuced Liver Injury (DILI):	0.045	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.088	Maximum Recommended Daily Dose:	0.018
Skin Sensitization:	0.355	Carcinogencity:	0.148
Eye Corrosion:	0.981	Eye Irritation:	0.989
Respiratory Toxicity:	0.384

*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
ENC000088		0.909			D0E4WR		0.625
ENC000030		0.900			D0Z5BC		0.610
ENC000270		0.833			D0FD0H		0.543
ENC000102		0.769			D0XN8C		0.508
ENC000451		0.714			D0O1PH		0.455
ENC000315		0.700			D0O1TC		0.453
ENC000378		0.667			D0UE9X		0.426
ENC000265		0.658			D0I4DQ		0.414
ENC000647		0.658			D07ILQ		0.406
ENC000722		0.658			D03ZJE		0.391

*Note: the compound similarity was calculated by RDKIT.