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	Mesityl oxide
	Molecular Formula	C6H10O
	IUPAC Name*	4-methylpent-3-en-2-one
	SMILES	CC(=CC(=O)C)C
	InChI	InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
	InChIKey	SHOJXDKTYKFBRD-UHFFFAOYSA-N
	Synonyms	MESITYL OXIDE; 4-Methylpent-3-en-2-one; 141-79-7; 4-Methyl-3-penten-2-one; 3-Penten-2-one, 4-methyl-; Methyl isobutenyl ketone; Isopropylideneacetone; Isobutenyl methyl ketone; Mesityloxid; Mesityloxyde; Ossido di mesitile; 3-Isohexen-2-one; Isopropylidene acetone; Oxyde de mesityle; Acetone, isopropylidene-; Methyl 2-methyl-1-propenyl ketone; Methyl 2,2-dimethylvinyl ketone; 2-Methyl-4-oxo-2-pentene; 2-Methyl-2-pentenone-4; 2,2-Dimethylvinyl methyl ketone; 4-Metil-3-penten-2-one; 4-Methyl-3-pentene-2-one; 4-Methyl-3-penten-2-on; 2-Methyl-2-penten-4-one; FEMA No. 3368; NSC 38717; 4-Methyl-3-penten-2-one, 9CI; 4-methyl-pent-3-en-2-one; CHEBI:89993; (CH3)2C=CHC(=O)CH3; NSC-38717; 77LAC84669; DSSTox_CID_9170; DSSTox_RID_78697; DSSTox_GSID_29170; Mesityloxid [German]; Mesityloxyde [Dutch]; Caswell No. 547; FEMA Number 3368; Oxyde de mesityle [French]; CAS-141-79-7; Ossido di mesitile [Italian]; HSDB 1195; EINECS 205-502-5; 4-Metil-3-penten-2-one [Italian]; UN1229; EPA Pesticide Chemical Code 052401; BRN 1361550; 4-Methyl-3-penten-2-on [Dutch, German]; AI3-07702; UNII-77LAC84669; Mesityloxid(german); MFCD00008900; Isopropylidene-Acetone; Mesityl oxide [UN1229] [Flammable liquid]; EC 205-502-5; 2-methylpent-2-en-4-one; MESITYL OXIDE [MI]; 1-Methylpent-2-en-4-one; MESITYL OXIDE [HSDB]; CHEMBL3185916; DTXSID1029170; FEMA 3368; WLN: 1Y1 & U1V1; 4-Methyl-3-penten-2-one, 90%; AMY23356; NSC38717; Tox21_202080; Tox21_303606; LMFA12000030; STL146350; Mesityl oxide, technical grade, 90%; AKOS000118892; ZINC100019800; UN 1229; NCGC00249161-01; NCGC00257514-01; NCGC00259629-01; 4-Methyl-3-penten-2-one (mesityl oxide); 4-Methyl-3-penten-2-on(DUTCH, GERMAN); 4-METHYL-3-PENTENE-2-ONE [FHFI]; FT-0628235; M0069; M1340; TEICOPLANIN IMPURITY A [EP IMPURITY]; 3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE; EN300-21333; Mesityl oxide [UN1229] [Flammable liquid]; 3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE; A807813; CILASTATIN SODIUM IMPURITY D [EP IMPURITY]; Q425668; Q-201356; 4-Methyl-3-penten-2-one, analytical reference material; Mesityl oxide, 90%, remainder 4-methyl-4-penten-2-one; Mesityl oxide, European Pharmacopoeia (EP) Reference Standard; Mesityl Oxide, Pharmaceutical Secondary Standard; Certified Reference Material; Mesityl oxide, suitable for neutral marker for measuring electroosmotic flow (EOF), ~98%
	CAS	141-79-7
	PubChem CID	8858
	ChEMBL ID	CHEMBL3185916

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Enones	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:	98.14	ALogp:	1.4
HBD:	0	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	0
Heavy Atoms:	7	QED Weighted:	0.459

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.293	MDCK Permeability:	0.00002730
Pgp-inhibitor:	0.001	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.09
30% Bioavailability (F30%):	0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.984	Plasma Protein Binding (PPB):	60.12%
Volume Distribution (VD):	1.518	Fu:	56.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.496	CYP1A2-substrate:	0.557
CYP2C19-inhibitor:	0.273	CYP2C19-substrate:	0.873
CYP2C9-inhibitor:	0.046	CYP2C9-substrate:	0.241
CYP2D6-inhibitor:	0.024	CYP2D6-substrate:	0.434
CYP3A4-inhibitor:	0.006	CYP3A4-substrate:	0.419

ADMET: Excretion

Clearance (CL):

7.976

Half-life (T1/2):

0.851

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.134
Drug-inuced Liver Injury (DILI):	0.078	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.038	Maximum Recommended Daily Dose:	0.343
Skin Sensitization:	0.922	Carcinogencity:	0.79
Eye Corrosion:	0.994	Eye Irritation:	0.988
Respiratory Toxicity:	0.479

*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
ENC001727		0.414			D0F1GS		0.308
ENC001719		0.342			D0Z4NI		0.308
ENC001720		0.342			D0G4JI		0.250
ENC001701		0.333			D04CRL		0.250
ENC001434		0.314			D0Z4UY		0.238
ENC001424		0.314			D0C1PY		0.238
ENC005488		0.308			D0ZK8H		0.233
ENC000418		0.308			D0M1PQ		0.229
ENC000879		0.308			D0FM2P		0.219
ENC000532		0.308			D0R9BG		0.217

*Note: the compound similarity was calculated by RDKIT.