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	2-(2-Butoxyethoxy)ethanol
	Molecular Formula	C8H18O3
	IUPAC Name*	2-(2-butoxyethoxy)ethanol
	SMILES	CCCCOCCOCCO
	InChI	InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3
	InChIKey	OAYXUHPQHDHDDZ-UHFFFAOYSA-N
	Synonyms	2-(2-Butoxyethoxy)ethanol; 112-34-5; Butyldiglycol; DIETHYLENE GLYCOL MONOBUTYL ETHER; Butyl carbitol; Diethylene glycol butyl ether; Butoxydiglycol; Ethanol, 2-(2-butoxyethoxy)-; Butyl diglycol; Butyl dioxitol; Butyl digol; Butoxyethoxyethanol; BUCB; Dowanol DB; Glycol ether DB; Jeffersol db; Ektasolve DB; Butoxydiethylene glycol; Diglycol monobutyl ether; O-Butyl diethylene glycol; Diethylene glycol mono-n-butyl ether; Butoxy diethylene glycol; Diethylene glycol n-butyl ether; Diethylene gylcol monobutyl ether; NSC 407762; Ethanol, 2,2'-oxybis-, monobutyl ether; Monobutyl diethylene glycol ether; 9TB90IYC0E; 2-(2-butoxyethoxy)-ethanol; 2-(2-n-Butoxyethoxy)ethanol; NSC-407762; DSSTox_CID_1519; DSSTox_RID_76196; DSSTox_GSID_21519; Caswell No. 121B; Caswell No. 125H; n-Butyl carbitol; Diethylene glycol butyl ether, >=99%; 3,6-Dioxadecanol; CAS-112-34-5; CCRIS 5321; HSDB 333; 2-(2-butoxyethoxy)ethan-1-ol; 3,6-Dioxa-1-decanol; EINECS 203-961-6; UNII-9TB90IYC0E; EPA Pesticide Chemical Code 011502; BRN 1739225; Butadigol; AI3-01954; Butyl di-icinol; Diethylene DB; DEGBE; Ethanol 2-butoxyethoxy; Butyl Oxitol glycol ether; 2-(n-Butoxyethoxy)ethanol; EC 203-961-6; SCHEMBL15619; 2-(2-Butoxyethoxy);ethanol; BUTOXYDIGLYCOL [INCI]; Diethylene glycol butyl ester; diethyleneglycol monobutylether; diethyleneglycol n-butyl ether; WLN: Q2O2O4; diethyleneglycol monobutyl ether; CHEMBL1904721; diethylene glycol-monobutyl ether; DTXSID8021519; ZINC1600070; Tox21_202404; Tox21_300084; Ethanol,2'-oxybis-, monobutyl ether; MFCD00002881; NSC407762; AKOS009156535; Diethylene glycol monobutyl ether, 98%; NCGC00164235-01; NCGC00164235-02; NCGC00164235-03; NCGC00253937-01; NCGC00259953-01; LS-13547; B0699; FT-0624889; DIETHYLENE GLYCOL MONOBUTYL ETHER [MI]; Diethylene Glycol Monobutyl Ether Reagent Grade; EN300-206638; F71187; A802556; DIETHYLENE GLYCOL MONO-N-BUTYL ETHER [HSDB]; Diethylene glycol monobutyl ether, >=98.0% (GC); J-002756; J-519970; Q1018210; Diethylene glycol butyl ether, SAJ special grade, >=99.0%; Diethylene glycol monobutyl ether, for surfactant analysis, >=99.0%
	CAS	112-34-5
	PubChem CID	8177
	ChEMBL ID	CHEMBL1904721

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Ethers Direct Parent: Dialkyl ethers	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:	162.23	ALogp:	0.6
HBD:	1	HBA:	3
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	38.7	Aromatic Rings:	0
Heavy Atoms:	11	QED Weighted:	0.545

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.163	MDCK Permeability:	0.00003420
Pgp-inhibitor:	0	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.001	20% Bioavailability (F20%):	0.561
30% Bioavailability (F30%):	0.056

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.579	Plasma Protein Binding (PPB):	17.69%
Volume Distribution (VD):	0.939	Fu:	68.21%

ADMET: Metabolism

CYP1A2-inhibitor:	0.035	CYP1A2-substrate:	0.138
CYP2C19-inhibitor:	0.024	CYP2C19-substrate:	0.428
CYP2C9-inhibitor:	0.01	CYP2C9-substrate:	0.046
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.07
CYP3A4-inhibitor:	0.006	CYP3A4-substrate:	0.148

ADMET: Excretion

Clearance (CL):

7.606

Half-life (T1/2):

0.788

ADMET: Toxicity

hERG Blockers:	0.267	Human Hepatotoxicity (H-HT):	0.027
Drug-inuced Liver Injury (DILI):	0.014	AMES Toxicity:	0.063
Rat Oral Acute Toxicity:	0.052	Maximum Recommended Daily Dose:	0.006
Skin Sensitization:	0.676	Carcinogencity:	0.531
Eye Corrosion:	0.517	Eye Irritation:	0.988
Respiratory Toxicity:	0.015

*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
ENC000605		0.591			D01QLH		0.262
ENC000264		0.488			D05ZPL		0.252
ENC000855		0.439			D0AY9Q		0.237
ENC000049		0.366			D0H2SY		0.227
ENC000854		0.360			D05ATI		0.219
ENC000279		0.360			D09CGE		0.216
ENC000776		0.359			D0L0GM		0.208
ENC000139		0.343			D0V4UF		0.208
ENC000317		0.341			D02HXS		0.206
ENC000017		0.333			D07ILQ		0.197

*Note: the compound similarity was calculated by RDKIT.