2-propyladamantan-2-ol

ID: ALA503959

Chembl Id: CHEMBL503959

Cas Number: 14451-85-5

PubChem CID: 22042516

Max Phase: Preclinical

Molecular Formula: C13H22O

Molecular Weight: 194.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC1(O)C2CC3CC(C2)CC1C3

Standard InChI:  InChI=1S/C13H22O/c1-2-3-13(14)11-5-9-4-10(7-11)8-12(13)6-9/h9-12,14H,2-8H2,1H3

Standard InChI Key:  SEFJJPZJVPVBQK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA503959

   2-Propyladamantan-2-ol

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: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 194.32

Molecular Weight (Monoisotopic): 194.1671

AlogP: 2.97

#Rotatable Bonds: 2

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: 2.90

CX LogD: 2.90

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.72

Np Likeness Score: 0.93

References

1. Kolocouris A, Spearpoint P, Martin SR, Hay AJ, López-Querol M, Sureda FX, Padalko E, Neyts J, De Clercq E..  (2008)  Comparisons of the influenza virus A M2 channel binding affinities, anti-influenza virus potencies and NMDA antagonistic activities of 2-alkyl-2-aminoadamantanes and analogues.,  18  (23): [PMID:18947998] [10.1016/j.bmcl.2008.10.003]

Source

Source(1):

• Scientific Literature