Propan-2-ol

ID: ALA582

Chembl Id: CHEMBL582

Max Phase: Approved

First Approval: 2000

Molecular Formula: C3H8O

Molecular Weight: 60.10

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Propanol | 2-propanolum | Alcohol,isopropyl | IPA | Isopropanol | Isopropyl alcohol | FEMA NO. 2929 | NSC-135801

Trade Names(7): Manugel | Medi-swab | Medi-swab h | Sterets | Sterets h | Swim-ear | Zuragard

Canonical SMILES:  CC(C)O

Standard InChI:  InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

Standard InChI Key:  KFZMGEQAYNKOFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA582

   ISOPROPYL ALCOHOL

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: Yes

First In Class: No

Black Box: No

Chirality: Yes

Availability: Yes

Prodrug: No

Calculated Properties

Molecular Weight: 60.10

Molecular Weight (Monoisotopic): 60.0575

AlogP: 0.39

#Rotatable Bonds: ┄

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.25

CX LogD: 0.25

Aromatic Rings: ┄

Heavy Atoms: 4

QED Weighted: 0.43

Np Likeness Score: 0.52

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. 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]

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. 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. 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. Fourches D, Barnes JC, Day NC, Bradley P, Reed JZ, Tropsha A..  (2010)  Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.,  23  (1): [PMID:20014752] [10.1021/tx900326k]

9. Unpublished dataset, 

10. 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]

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

12. 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]

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

14. PubChem BioAssay data set, 

15. PubChem BioAssay data set, 

16. WHO Anatomical Therapeutic Chemical Classification, 

17. British National Formulary (72nd edition), 

18. Bosco M, Massarweh A, Iatmanen-Harbi S, Bouhss A, Chantret I, Busca P, Moore SE, Gravier-Pelletier C..  (2017)  Synthesis and biological evaluation of chemical tools for the study of Dolichol Linked Oligosaccharide Diphosphatase (DLODP).,  125  [PMID:27769035] [10.1016/j.ejmech.2016.10.013]

19. Unpublished dataset, 

20. 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(7):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book)
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification
• British National Formulary