(4R,4aR,7R,8aR)-2,2,4,7-tetramethyloctahydro-2H-chromen-4-ol

ID: ALA4130078

Chembl Id: CHEMBL4130078

PubChem CID: 145963507

Max Phase: Preclinical

Molecular Formula: C13H24O2

Molecular Weight: 212.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@@H]2[C@@H](C1)OC(C)(C)C[C@@]2(C)O

Standard InChI:  InChI=1S/C13H24O2/c1-9-5-6-10-11(7-9)15-12(2,3)8-13(10,4)14/h9-11,14H,5-8H2,1-4H3/t9-,10-,11-,13-/m1/s1

Standard InChI Key:  KDKZKKFLICQAAI-PRULPYPASA-N

Alternative Forms

1. Parent:

   

   ALA4130078

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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: 212.33

Molecular Weight (Monoisotopic): 212.1776

AlogP: 2.74

#Rotatable Bonds: 0

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.67

Np Likeness Score: 1.93

References

1. Ilyina IV, Zarubaev VV, Lavrentieva IN, Shtro AA, Esaulkova IL, Korchagina DV, Borisevich SS, Volcho KP, Salakhutdinov NF..  (2018)  Highly potent activity of isopulegol-derived substituted octahydro-2H-chromen-4-ols against influenza A and B viruses.,  28  (11): [PMID:29716780] [10.1016/j.bmcl.2018.04.057]

Source

Source(1):

• Scientific Literature