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	Methyl dodecanoate
	Molecular Formula	C13H26O2
	IUPAC Name*	methyl dodecanoate
	SMILES	CCCCCCCCCCCC(=O)OC
	InChI	InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3
	InChIKey	UQDUPQYQJKYHQI-UHFFFAOYSA-N
	Synonyms	Methyl laurate; METHYL DODECANOATE; 111-82-0; Lauric acid methyl ester; Dodecanoic acid, methyl ester; Methyl laurinate; Methyl dodecylate; Methyl n-dodecanoate; Lauric acid, methyl ester; Uniphat A40; Metholene 2296; Stepan C40; FEMA No. 2715; NSC 5027; dodecanoic acid methyl ester; 8IPS6BI6KW; dodecanoic acid-methyl ester; CHEBI:87494; NSC-5027; METHYLLAURATE; DSSTox_CID_6889; WE(1:0/12:0); DSSTox_RID_78239; DSSTox_GSID_26889; FEMA number 2715; C13H26O2; CAS-111-82-0; HSDB 5550; EINECS 203-911-3; UNII-8IPS6BI6KW; MFCD00008966; BRN 1767780; Methyl-Laurate; AI3-00669; lauric acid methyl; METHYL DODECANOATE, 99.8%; Methyl laurate, 99.5%; EC 203-911-3; Uniphat A40 IN 511; METHYL LAURATE [II]; SCHEMBL38030; 4-02-00-01090 (Beilstein Handbook Reference); METHYL LAURATE [FHFI]; METHYL LAURATE [INCI]; Methyl laurate, >=98%, FG; CHEMBL1894365; DTXSID5026889; METHYL LAURATE [USP-RS]; FEMA 2715; METHYL DODECANOATE [HSDB]; NSC5027; STR07936; ZINC1680661; Methyl laurate, natural, 98%, FG; Tox21_201488; Tox21_300555; LMFA07010463; STL477114; AKOS004910323; CS-W004286; HY-W004286; ME C 12 70; Methyl dodecanoate, analytical standard; NCGC00164095-01; NCGC00164095-02; NCGC00164095-03; NCGC00254464-01; NCGC00259039-01; Dodecanoic acid methyl ester (FAME MIX); DB-003723; FT-0627718; L0015; D77652; A802417; J-002637; Q27159671; Methyl laurate, certified reference material, TraceCERT(R); 77730007-072E-4C8A-8B4B-886E9C44946C; Methyl laurate, United States Pharmacopeia (USP) Reference Standard
	CAS	111-82-0
	PubChem CID	8139
	ChEMBL ID	CHEMBL1894365

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acid esters Direct Parent: Fatty acid methyl esters	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:	214.34	ALogp:	5.8
HBD:	0	HBA:	2
Rotatable Bonds:	11	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	15	QED Weighted:	0.389

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.591	MDCK Permeability:	0.00002100
Pgp-inhibitor:	0.442	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.986
30% Bioavailability (F30%):	0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.943	Plasma Protein Binding (PPB):	95.57%
Volume Distribution (VD):	0.813	Fu:	3.43%

ADMET: Metabolism

CYP1A2-inhibitor:	0.95	CYP1A2-substrate:	0.465
CYP2C19-inhibitor:	0.668	CYP2C19-substrate:	0.357
CYP2C9-inhibitor:	0.45	CYP2C9-substrate:	0.919
CYP2D6-inhibitor:	0.047	CYP2D6-substrate:	0.102
CYP3A4-inhibitor:	0.344	CYP3A4-substrate:	0.107

ADMET: Excretion

Clearance (CL):

6.514

Half-life (T1/2):

0.562

ADMET: Toxicity

hERG Blockers:	0.113	Human Hepatotoxicity (H-HT):	0.029
Drug-inuced Liver Injury (DILI):	0.234	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.034	Maximum Recommended Daily Dose:	0.021
Skin Sensitization:	0.941	Carcinogencity:	0.114
Eye Corrosion:	0.957	Eye Irritation:	0.976
Respiratory Toxicity:	0.84

*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
ENC000495		0.933			D05ATI		0.534
ENC000604		0.875			D07ILQ		0.500
ENC000249		0.857			D0Z5SM		0.477
ENC000560		0.824			D0O1PH		0.459
ENC000271		0.778			D0XN8C		0.423
ENC000399		0.761			D0Z5BC		0.418
ENC000496		0.737			D09ANG		0.415
ENC000549		0.736			D05QNO		0.406
ENC000472		0.723			D0G2KD		0.405
ENC000102		0.723			D03ZJE		0.403

*Note: the compound similarity was calculated by RDKIT.