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	Dacamox
	Molecular Formula	C9H18N2O2S
	IUPAC Name*	[(E)-(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
	SMILES	CC(C)(C)/C(=N\OC(=O)NC)/CSC
	InChI	InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7-
	InChIKey	FZSVSABTBYGOQH-XFFZJAGNSA-N
	Synonyms	Thiofanocarb; Dacamox; Benelux; THIOFANOX; 3,3-Dimethyl-1-(methylthio)butanone-O-(N-methylcarbamoyl)oxime; RCRA waste number P045; Diamond shamrock DS-15647; Thiofanox, (E)-; ENT 27851; 1-(2,2-Dimethyl-1-methylthiomethylpropylideneamino-oxy)-N-methylformamide; J67DNB896U; 39196-18-4; Thiophanox; 3,3-Dimethyl-1-(methylthio)-2-butanone O-((methylamino)carbonyl)oxime; Caswell No. 368BB; 3,3-dimethyl-N-(methylcarbamoyloxy)-1-(methylsulfanyl)butan-2-imine; 3,3-Dimethyl-1-(Methylthio)-2-butanone O-[(methylamino)carbonyl]oxime; 2-Butanone, 3,3-dimethyl-1-(methylthio)-, O-((methylamino)carbonyl)oxime, (E)-; 75013-98-8; Thiofanox [ANSI:BSI:ISO]; Pesticide code No. 10920; Pesticide5_Thiofanox_C9H18N2O2S_Benelux; HSDB 6045; EINECS 254-346-4; RCRA waste no. P045; UNII-9ZE4QF28IN; EPA Pesticide Chemical Code 109201; CHEBI:38549; BRN 2329756; AI3-27851; (Z)-thiofanox; 3,3-Dimethyl-1-methylthiobutanone O-methylcarbamoyloxime; 3,3-Dimethyl-1-(methylthio)-2-butanone-O-((methylamino)carbonyl)oxime; 9ZE4QF28IN; UNII-J67DNB896U; SCHEMBL5933828; W-110919; Q27291966
	CAS	39196-18-4
	PubChem CID	5364932
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic nitrogen compound Class: Organonitrogen compounds Subclass: Oxime carbamates Direct Parent: Oxime carbamates	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:	218.32	ALogp:	2.2
HBD:	1	HBA:	4
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	76.0	Aromatic Rings:	0
Heavy Atoms:	14	QED Weighted:	0.45

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.618	MDCK Permeability:	0.00001840
Pgp-inhibitor:	0	Pgp-substrate:	0.017
Human Intestinal Absorption (HIA):	0.796	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.952	Plasma Protein Binding (PPB):	63.76%
Volume Distribution (VD):	1.475	Fu:	55.15%

ADMET: Metabolism

CYP1A2-inhibitor:	0.273	CYP1A2-substrate:	0.458
CYP2C19-inhibitor:	0.164	CYP2C19-substrate:	0.84
CYP2C9-inhibitor:	0.024	CYP2C9-substrate:	0.293
CYP2D6-inhibitor:	0.011	CYP2D6-substrate:	0.555
CYP3A4-inhibitor:	0.103	CYP3A4-substrate:	0.47

ADMET: Excretion

Clearance (CL):

5.777

Half-life (T1/2):

0.869

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.901
Drug-inuced Liver Injury (DILI):	0.439	AMES Toxicity:	0.701
Rat Oral Acute Toxicity:	0.99	Maximum Recommended Daily Dose:	0.056
Skin Sensitization:	0.629	Carcinogencity:	0.759
Eye Corrosion:	0.038	Eye Irritation:	0.262
Respiratory Toxicity:	0.919

*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		0.277			D01JFT		0.217
ENC001051		0.235			D0FM2P		0.208
ENC000719		0.222			D05PLH		0.203
ENC001245		0.220			D01FJT		0.193
ENC004204		0.220			D04MWJ		0.189
ENC001743		0.203			D07XYV		0.182
ENC000145		0.203			D0X4ZR		0.182
ENC000287		0.200			D07SJT		0.175
ENC005661		0.194			D0T6IP		0.174
ENC001781		0.193			D0Q9HF		0.173

*Note: the compound similarity was calculated by RDKIT.