ID: ALA14245

Max Phase: Unknown

Molecular Formula: C4H10O

Molecular Weight: 74.12

Molecule Type: Small molecule

Representations

Synonyms (1): Butyl alcohol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCO

Standard InChI:  InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

Standard InChI Key:  LRHPLDYGYMQRHN-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: 74.12

Molecular Weight (Monoisotopic): 74.0732

AlogP: 0.78

#Rotatable Bonds: 2

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: 0.81

CX LogD: 0.81

Aromatic Rings: 0

Heavy Atoms: 5

QED Weighted: 0.51

Np Likeness Score: 0.86

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. Cohen SG, Chishti SB, Elkind JL, Reese H, Cohen JB..  (1985)  Effects of charge, volume, and surface on binding of inhibitor and substrate moieties to acetylcholinesterase.,  28  (9): [PMID:4032433] [10.1021/jm00147a033]

3. Stiefl N, Baumann K..  (2003)  Mapping property distributions of molecular surfaces: algorithm and evaluation of a novel 3D quantitative structure-activity relationship technique.,  46  (8): [PMID:12672239] [10.1021/jm021077w]

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

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. PubChem BioAssay data set, 

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

10. 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]

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

12. PubChem BioAssay data set, 

13. PubChem BioAssay data set, 

14. 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]

15. Jeffries B, Wang Z, Felstead HR, Le Questel JY, Scott JS, Chiarparin E, Graton J, Linclau B..  (2020)  Systematic Investigation of Lipophilicity Modulation by Aliphatic Fluorination Motifs.,  63  (3): [PMID:31894985] [10.1021/acs.jmedchem.9b01172]

16. 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(3):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names