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	trans-2-Hexenoic acid
	Molecular Formula	C6H10O2
	IUPAC Name*	(E)-hex-2-enoic acid
	SMILES	CCC/C=C/C(=O)O
	InChI	InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
	InChIKey	NIONDZDPPYHYKY-SNAWJCMRSA-N
	Synonyms	trans-2-Hexenoic acid; 13419-69-7; (E)-hex-2-enoic acid; 2-HEXENOIC ACID; hex-2-enoic acid; trans-Hex-2-enoic acid; 1191-04-4; 2-Hexenoic acid, (2E)-; (E)-2-Hexenoic acid; Hexenoic acid; (2E)-2-Hexenoic acid; (2E)-hex-2-enoic acid; 2-Hexenoic acid, (E)-; 2E-hexenoic acid; Isohydrosorbic acid; (2E)-HEXENOIC ACID; FEMA No. 3169; beta-propyl acrylic acid; 2-Hexenoic acid, trans-; VQ24908VRU; CHEBI:87721; C6:1n-4; trans-2-hexenoicacid; 3-Propylacrylic acid; Propylacrylic acid, beta-; UNII-VQ24908VRU; UNII-BXY1L20879; hex-2-enoicacid; Hex-2-ensaeure; (E)-hexenoic acid; EINECS 214-727-8; EINECS 236-528-5; alpha.beta-Hexensaeure; beta-propylacrylic acid; alpha,beta-hexenoic acid; AI3-36119; SCHEMBL23614; SCHEMBL23615; trans-2-Hexenoic acid, 99%; QSPL 013; CHEMBL2252747; CHEBI:61206; NIONDZDPPYHYKY-SNAWJCMRSA-; DTXSID60884601; HEXENOIC ACID, TRANS 2-; BXY1L20879; ZINC1850698; LMFA01030008; MFCD00002705; AKOS000121254; TRANS-2-HEXENOIC ACID [FHFI]; C6:1, n-4; CS-W011247; trans-2-Hexenoic acid, >=98%, FG; 1289-40-3; BS-19492; CS-17340; DB-002108; H0383; EN300-21643; EN300-304058; A806747; Q-103481; Q27130883; Q27159869; Z104506794
	CAS	13419-69-7
	PubChem CID	5282707
	ChEMBL ID	CHEMBL2252747

*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:	114.14	ALogp:	1.6
HBD:	1	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	8	QED Weighted:	0.569

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.614	MDCK Permeability:	0.00009290
Pgp-inhibitor:	0	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.844	Plasma Protein Binding (PPB):	38.10%
Volume Distribution (VD):	0.245	Fu:	40.17%

ADMET: Metabolism

CYP1A2-inhibitor:	0.022	CYP1A2-substrate:	0.116
CYP2C19-inhibitor:	0.022	CYP2C19-substrate:	0.087
CYP2C9-inhibitor:	0.005	CYP2C9-substrate:	0.924
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.195
CYP3A4-inhibitor:	0.011	CYP3A4-substrate:	0.051

ADMET: Excretion

Clearance (CL):

9.438

Half-life (T1/2):

0.85

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.039
Drug-inuced Liver Injury (DILI):	0.025	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.029	Maximum Recommended Daily Dose:	0.017
Skin Sensitization:	0.339	Carcinogencity:	0.176
Eye Corrosion:	0.993	Eye Irritation:	0.995
Respiratory Toxicity:	0.134

*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
ENC001587		0.543			D0Y3KG		0.270
ENC001698		0.500			D04CRL		0.261
ENC001588		0.463			D0N3NO		0.250
ENC001585		0.419			D01ZJK		0.238
ENC000018		0.385			D0M8AB		0.231
ENC001668		0.378			D0R3QY		0.222
ENC001642		0.378			D01OPV		0.222
ENC005738		0.351			D0UE9X		0.219
ENC001725		0.344			D0EP8X		0.219
ENC000058		0.333			D0V9EN		0.217

*Note: the compound similarity was calculated by RDKIT.