ID: ALA14688

Max Phase: Unknown

Molecular Formula: CH4O

Molecular Weight: 32.04

Molecule Type: Small molecule

Representations

Synonyms (3): Alcohol,methyl | Methyl alcohol | NSC-85232
Synonyms from Alternative Forms(3):

Canonical SMILES:  CO

Standard InChI:  InChI=1S/CH4O/c1-2/h2H,1H3

Standard InChI Key:  OKKJLVBELUTLKV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 32.04

Molecular Weight (Monoisotopic): 32.0262

AlogP: -0.39

#Rotatable Bonds: 0

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.52

CX LogD: -0.52

Aromatic Rings: 0

Heavy Atoms: 2

QED Weighted: 0.39

Np Likeness Score: 0.48

References

1. Dunn WJ, Koehler MG, Grigoras S..  (1987)  The role of solvent-accessible surface area in determining partition coefficients.,  30  (7): [PMID:3599019] [10.1021/jm00390a002]

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

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

4. 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]

5. Caron G, Ermondi G..  (2005)  Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk).,  48  (9): [PMID:15857133] [10.1021/jm048980b]

6. Pérez-Garrido A, Morales Helguera A, Abellán Guillén A, Cordeiro MN, Garrido Escudero A..  (2009)  Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins.,  17  (2): [PMID:19056282] [10.1016/j.bmc.2008.11.040]

7. PubChem BioAssay data set, 

8. 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]

9. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

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

11. Khan AKR, Sahu VK, Singh RK, Khan SA.  (2009)  Comparative QSTR study of saturated alcohols based on topological, constitutional, geometrical, and getaway descriptors,  18  (9): [10.1007/s00044-009-9166-z]

12. Nidiry ES..  (2003)  Quantitative structure-fungitoxicity relationships of some monohydric alcohols.,  51  (18): [PMID:12926880] [10.1021/jf0301448]

13. Unpublished dataset, 

14. PubChem BioAssay data set, 

15. PubChem BioAssay data set, 

16. Hagiwara K, Garcia Hernandez JE, Harper MK, Carroll A, Motti CA, Awaya J, Nguyen HY, Wright AD..  (2015)  Puupehenol, a potent antioxidant antimicrobial meroterpenoid from a Hawaiian deep-water Dactylospongia sp. sponge.,  78  (2): [PMID:25668638] [10.1021/np500793g]

17. Cousin D, Hummersone MG, Bradshaw TD, Zhang J, Moody CJ, Foreiter MB, Summers HS, Lewis W, Wheelhouse RT, Stevens MFG..  (2018)  Synthesis and growth-inhibitory activities of imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamides related to the anti-tumour drug temozolomide, with appended silicon, benzyl and heteromethyl groups at the 3-position.,  9  (3): [PMID:30108945] [10.1039/C7MD00554G]

18. Guo X, Feng Y, Wang X, Liu Y, Liu W, Li Q, Wang J, Xue S, Zhao ZK..  (2019)  Characterization of the substrate scope of an alcohol dehydrogenase commonly used as methanol dehydrogenase.,  29  (12): [PMID:31006524] [10.1016/j.bmcl.2019.04.025]

Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• Gene Expression Atlas Compounds