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	Bambuterol
	Molecular Formula	C18H29N3O5
	IUPAC Name*	[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate
	SMILES	CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O
	InChI	InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3
	InChIKey	ANZXOIAKUNOVQU-UHFFFAOYSA-N
	Synonyms	Bambuterol; 81732-65-2; Bambec; Bambuterolum; Bambuterol (INN); CHEBI:553827; [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate; Y1850G1OVC; (+/-)-Bambuterol;KWD-2183; (+-)-5-(2-(tert-Butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate); Bambuterolum [Latin]; Oxeol; BAMBUTEROL [INN]; KWD-2183; 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate); (+/-)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate); terbutaline bisdimethylcarbamate; Bambuterol [INN:BAN]; UNII-Y1850G1OVC; terbutaline bis(dimethylcarbamate); BAMBUTEROL [MI]; Prestwick0_000361; Prestwick1_000361; Prestwick2_000361; Prestwick3_000361; SCHEMBL4431; BAMBUTEROL [WHO-DD]; BSPBio_000481; MLS002153785; SPBio_002402; BPBio1_000531; CHEMBL521589; GTPL6601; DTXSID5048550; GLXC-25236; HMS2089J18; HMS2230O15; HMS3373N13; BCP21793; BDBM50235800; STK643808; AKOS005574764; CS-3157; DB01408; ( inverted exclamation markA)-Bambutero; ( inverted exclamation markA)-Bambuterol; NCGC00179546-01; NCGC00179546-02; AC-35438; HY-17501; SMR001233168; SBI-0207028.P001; FT-0602901; D07377; 732B652; A840189; L004435; Q3633651; SR-05000001470-1; BRD-A17462676-003-03-3; BRD-A17462676-003-06-6; (RS)-5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate); 5-(2-(tert-butylamino)-1-hydroxyethyl)-1,3-phenylene bis(dimethylcarbamate); [3-[2-(tert-butylamino)-1-oxidanyl-ethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate; N,N-dimethylcarbamic acid [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-[dimethylamino(oxo)methoxy]phenyl] ester
	CAS	81732-65-2
	PubChem CID	54766
	ChEMBL ID	CHEMBL521589

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Phenoxy compounds Direct Parent: Phenoxy compounds	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:	367.4	ALogp:	1.2
HBD:	2	HBA:	6
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	91.3	Aromatic Rings:	1
Heavy Atoms:	26	QED Weighted:	0.831

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.793	MDCK Permeability:	0.00001920
Pgp-inhibitor:	0.004	Pgp-substrate:	0.865
Human Intestinal Absorption (HIA):	1	20% Bioavailability (F20%):	0.997
30% Bioavailability (F30%):	0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.166	Plasma Protein Binding (PPB):	37.89%
Volume Distribution (VD):	0.778	Fu:	74.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.023	CYP1A2-substrate:	0.086
CYP2C19-inhibitor:	0.024	CYP2C19-substrate:	0.969
CYP2C9-inhibitor:	0.002	CYP2C9-substrate:	0.134
CYP2D6-inhibitor:	0.724	CYP2D6-substrate:	0.753
CYP3A4-inhibitor:	0.033	CYP3A4-substrate:	0.915

ADMET: Excretion

Clearance (CL):

7.92

Half-life (T1/2):

0.878

ADMET: Toxicity

hERG Blockers:	0.122	Human Hepatotoxicity (H-HT):	0.006
Drug-inuced Liver Injury (DILI):	0.039	AMES Toxicity:	0.068
Rat Oral Acute Toxicity:	0.965	Maximum Recommended Daily Dose:	0.938
Skin Sensitization:	0.315	Carcinogencity:	0.037
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.937

*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
ENC004204		0.245			D07XYV		1.000
ENC000658		0.245			D0M8RC		0.392
ENC001392		0.241			D01JFT		0.385
ENC001382		0.240			D0X5NX		0.349
ENC000695		0.233			D0AY7K		0.330
ENC003608		0.228			D0K5CB		0.329
ENC000071		0.220			D02ZJI		0.329
ENC002963		0.216			D06RUL		0.328
ENC006118		0.215			D0WY5Q		0.318
ENC003377		0.214			D08USJ		0.294

*Note: the compound similarity was calculated by RDKIT.