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-4-Methyl-2-pentene
	Molecular Formula	C6H12
	IUPAC Name*	(E)-4-methylpent-2-ene
	SMILES	C/C=C/C(C)C
	InChI	InChI=1S/C6H12/c1-4-5-6(2)3/h4-6H,1-3H3/b5-4+
	InChIKey	LGAQJENWWYGFSN-SNAWJCMRSA-N
	Synonyms	trans-4-Methyl-2-pentene; 674-76-0; (E)-4-Methyl-2-pentene; (E)-4-Methylpent-2-ene; 4-METHYL-2-PENTENE; 2-Pentene, 4-methyl-; 2-Pentene, 4-methyl-, (E)-; 4-Methyl-trans-2-pentene; (2E)-4-methylpent-2-ene; 4-Methyl-2-pentene, (2E)-; 1,1-Dimethyl-2-butene; M38LU0DQ4J; (2E)-4-Methyl-2-pentene; NSC-73914; 2-Methyl-3-pentene; UNII-M38LU0DQ4J; MFCD00065138; EINECS 211-616-6; EINECS 224-721-7; trans-4-methylpentene-2; 4-Methyl-2-pentene,c&t; 4-Methyl-2-pentene(c,t); 4-Methylpentene-2, trans-; 4-Methyl-2-pentene, trans-; 4-Methyl-2-pentene, (E)-; (2E)-4-Methyl-2-pentene #; TRANS-2-METHYL-3-PENTENE; (E)-(CH3)2CHCH=CHCH3; DTXSID101015956; 2-Pentene, 4-methyl-, (2E)-; NSC73914; ZINC1699375; NSC 19873; NSC 73914; AKOS025295620; 2-PENTENE, 4-METHYL-, TRANS-; M0394; trans-4-Methyl-2-pentene, technical, >=90% (GC); Q27283426
	CAS	674-76-0
	PubChem CID	172092
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Hydrocarbons Class: Unsaturated hydrocarbons Subclass: Unsaturated aliphatic hyd Direct Parent: Unsaturated aliphatic hyd	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:	84.16	ALogp:	2.4
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	0
Heavy Atoms:	6	QED Weighted:	0.428

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.147	MDCK Permeability:	0.00002720
Pgp-inhibitor:	0	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.026
30% Bioavailability (F30%):	0.57

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.981	Plasma Protein Binding (PPB):	96.39%
Volume Distribution (VD):	3.195	Fu:	4.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.702	CYP1A2-substrate:	0.761
CYP2C19-inhibitor:	0.122	CYP2C19-substrate:	0.918
CYP2C9-inhibitor:	0.09	CYP2C9-substrate:	0.866
CYP2D6-inhibitor:	0.024	CYP2D6-substrate:	0.402
CYP3A4-inhibitor:	0.023	CYP3A4-substrate:	0.313

ADMET: Excretion

Clearance (CL):

7.521

Half-life (T1/2):

0.579

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.06
Drug-inuced Liver Injury (DILI):	0.08	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.018	Maximum Recommended Daily Dose:	0.097
Skin Sensitization:	0.187	Carcinogencity:	0.056
Eye Corrosion:	0.98	Eye Irritation:	0.995
Respiratory Toxicity:	0.039

*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
ENC001828		0.357			D0M1PQ		0.171
ENC001703		0.316			D03LGG		0.169
ENC002241		0.265			D0U5CE		0.169
ENC000619		0.250			D0B2OT		0.167
ENC000147		0.238			D0ZK8H		0.167
ENC000906		0.233			D04CSZ		0.158
ENC000382		0.231			D06GIP		0.158
ENC000237		0.231			D0T3NY		0.143
ENC001734		0.229			D0A3HB		0.140
ENC001735		0.229			D07ZTO		0.135

*Note: the compound similarity was calculated by RDKIT.