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	N,N-Dimethyldodecylamine
	Molecular Formula	C14H31N
	IUPAC Name*	N,N-dimethyldodecan-1-amine
	SMILES	CCCCCCCCCCCCN(C)C
	InChI	InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3
	InChIKey	YWFWDNVOPHGWMX-UHFFFAOYSA-N
	Synonyms	N,N-Dimethyldodecylamine; 112-18-5; N,N-dimethyldodecan-1-amine; Dodecyldimethylamine; Dimethyl lauramine; Lauryldimethylamine; Antioxidant DDA; N,N-Dimethyl-n-dodecylamine; 1-Dodecanamine, N,N-dimethyl-; N,N-Dimethyllaurylamine; DDA (antioxidant); Barlene 125; N-Lauryldimethylamine; N-Dodecyldimethylamine; Dimethyl-n-dodecylamine; Empigen AB; Monolauryl dimethylamine; DDA (corrosion inhibitor); Armeen DM-12D; Farmin DM 20; Genamin LA 302D; Dodecylamine, N,N-dimethyl-; Farmin DM 2098; Dimethyldodecylamine; ADMA 2; Lauryl dimethyl amine; Armeen DM 12D; RC 5629; 1-(Dimethylamino)dodecane; N,N-DIMETHYL-1-DODECANAMINE; NSC 7332; NSC-7332; 6V2OM30I1Z; CHEMBL109737; 68391-04-8; Dimethyl laurylamine; Barlene 12S; Dodecyl dimethyl amine; HSDB 5568; Adma 12; EINECS 203-943-8; UNII-6V2OM30I1Z; AI3-16726; lauryl dimethylamine; Onamine 12; dimethyldodecyl amine; dodecyl dimethylamine; dodecyldimethyl amine; EINECS 269-923-6; MFCD00008970; Dodecyl-dimethyl-amine; Kemamine T-6902; 1-Dimethylaminododecane; Dodecylamine,N-dimethyl-; SDA 16-040-00; N,N-dimethyl-dodecylamine; dimethylmono-n-dodecylamine; DSSTox_CID_6906; N,N-dimethyl-1-dodecamine; EC 203-943-8; EC 269-923-6; 1,1-Dimethyl-aminododecane; 1-Dodecanamine,N-dimethyl-; DSSTox_RID_78247; DSSTox_GSID_26906; N-Dodecyl-N,N-dimethylamine; SCHEMBL107058; DTXSID1026906; N,N-Dimethyldodecylamine, 97%; DIMETHYL LAURAMINE [INCI]; NSC7332; ZINC1687260; EINECS 269-915-2; Tox21_303073; BBL011370; BDBM50147570; STL146467; AKOS005720939; WLN: 12N1 & 1; NCGC00164121-01; NCGC00257196-01; CAS-112-18-5; VS-02931; DB-041048; N,N-DIMETHYL-1-DODECANAMINE [HSDB]; CS-0297531; D0002; FT-0629557; FT-0653316; EC 269-915-2; EN300-248170; W-108655; Q24736495
	CAS	112-18-5
	PubChem CID	8168
	ChEMBL ID	CHEMBL109737

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic nitrogen compound Class: Organonitrogen compounds Subclass: Amines Direct Parent: Trialkylamines	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:	213.4	ALogp:	5.9
HBD:	0	HBA:	1
Rotatable Bonds:	11	Lipinski's rule of five:	Rejected
Polar Surface Area:	3.2	Aromatic Rings:	0
Heavy Atoms:	15	QED Weighted:	0.438

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.61	MDCK Permeability:	0.00000971
Pgp-inhibitor:	0.015	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.32
30% Bioavailability (F30%):	0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.941	Plasma Protein Binding (PPB):	77.18%
Volume Distribution (VD):	1.71	Fu:	20.44%

ADMET: Metabolism

CYP1A2-inhibitor:	0.341	CYP1A2-substrate:	0.895
CYP2C19-inhibitor:	0.105	CYP2C19-substrate:	0.982
CYP2C9-inhibitor:	0.02	CYP2C9-substrate:	0.584
CYP2D6-inhibitor:	0.927	CYP2D6-substrate:	0.914
CYP3A4-inhibitor:	0.041	CYP3A4-substrate:	0.278

ADMET: Excretion

Clearance (CL):

6.956

Half-life (T1/2):

0.113

ADMET: Toxicity

hERG Blockers:	0.254	Human Hepatotoxicity (H-HT):	0.079
Drug-inuced Liver Injury (DILI):	0.17	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.835	Maximum Recommended Daily Dose:	0.033
Skin Sensitization:	0.944	Carcinogencity:	0.079
Eye Corrosion:	0.998	Eye Irritation:	0.805
Respiratory Toxicity:	0.974

*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
ENC000281		0.875			D05ATI		0.561
ENC000421		0.717			D0Z5SM		0.500
ENC000327		0.681			D07ILQ		0.457
ENC000276		0.681			D05QNO		0.429
ENC000422		0.673			D00AOJ		0.416
ENC000272		0.652			D00FGR		0.410
ENC000475		0.640			D0O1PH		0.403
ENC001240		0.640			D0Y8DP		0.361
ENC000423		0.635			D0XN8C		0.347
ENC000274		0.617			D0MM8N		0.333

*Note: the compound similarity was calculated by RDKIT.