Ethoxy-ethane

ID: ALA16264

Chembl Id: CHEMBL16264

Cas Number: 60-29-7

PubChem CID: 3283

Product Number: D112179

Max Phase: Phase

Molecular Formula: C4H10O

Molecular Weight: 74.12

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Anaesthetic ether | Ether | Ether anaesthesicus | Etherum | Ethyl ether | Ethyl oxide | Pronarcol | Solvent ether | NSC-100036 | DIETHYL ETHER|ether|Ethyl ether|Ethoxyethane|60-29-7|Pronarcol|Diethyl oxide|Ethyl oxide|Aether|DIETHYLETHER|Solvent ether|Anesthetic ether|Anaesthetic ether|3-Oxapentane|Ether, ethyl|Diaethylaether|Dwuetylowy eter|Ether ethylique|Etere etilico|Ethane, 1,1'-oxybis-|Anesthesia ether|Oxyde d'ethyle|1,1'-Oxybisethane|Diethylaether|1,1'-oxydiethane|Sulfuric ether|aether prShow More⌵

Canonical SMILES:  CCOCC

Standard InChI:  InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3

Standard InChI Key:  RTZKZFJDLAIYFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA16264

   ETHER

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 74.12

Molecular Weight (Monoisotopic): 74.0732

AlogP: 1.04

#Rotatable Bonds: 2

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.84

CX LogD: 0.84

Aromatic Rings: ┄

Heavy Atoms: 5

QED Weighted: 0.48

Np Likeness Score: -0.44

References

1. Jorgensen WL, Duffy EM..  (2000)  Prediction of drug solubility from Monte Carlo simulations.,  10  (11): [PMID:10866370] [10.1016/s0960-894x(00)00172-4]

2. Wilson LY, Famini GR..  (1991)  Using theoretical descriptors in quantitative structure-activity relationships: some toxicological indices.,  34  (5): [PMID:2033592] [10.1021/jm00109a021]

3. Ghose AK, Crippen GM..  (1985)  Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors.,  28  (3): [PMID:3882967] [10.1021/jm00381a013]

4. Lombardo F, Blake JF, Curatolo WJ..  (1996)  Computation of brain-blood partitioning of organic solutes via free energy calculations.,  39  (24): [PMID:8941388] [10.1021/jm960163r]

5. Toulmin A, Wood JM, Kenny PW..  (2008)  Toward prediction of alkane/water partition coefficients.,  51  (13): [PMID:18558667] [10.1021/jm701549s]

6. Abraham MH, Ibrahim A, Acree WE..  (2008)  Air to lung partition coefficients for volatile organic compounds and blood to lung partition coefficients for volatile organic compounds and drugs.,  43  (3): [PMID:17544548] [10.1016/j.ejmech.2007.04.002]

7. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

8. Fujita T, Nishioka T, Nakajima M..  (1977)  Hydrogen-bonding parameter and its significance in quantitative structure--activity studies.,  20  (8): [PMID:894678] [10.1021/jm00218a017]

9. WHO Anatomical Therapeutic Chemical Classification, 

10. Unpublished dataset, 

11. Bedoya M, Rinné S, Kiper AK, Decher N, González W, Ramírez D..  (2019)  TASK Channels Pharmacology: New Challenges in Drug Design.,  62  (22): [PMID:31260312] [10.1021/acs.jmedchem.9b00248]

Source

Source(4):

• Scientific Literature
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification