ID: ALA2263514

Max Phase: Preclinical

Molecular Formula: C12H22O2

Molecular Weight: 198.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC(=O)C(C=O)CC

Standard InChI:  InChI=1S/C12H22O2/c1-3-5-6-7-8-9-12(14)11(4-2)10-13/h10-11H,3-9H2,1-2H3

Standard InChI Key:  JRKFPEJLVJQJGH-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: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 198.31

Molecular Weight (Monoisotopic): 198.1620

AlogP: 3.14

#Rotatable Bonds: 9

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.09

CX Basic pKa:

CX LogP: 3.75

CX LogD: 3.67

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.32

Np Likeness Score: 0.90

References

1. Li Z, He X, Zuo H.  (2009)  Synthesis of novel analogues on the -carbon of houttuyfonate and SAR analysis of antibacterial activity with MOPAC,  18  (5): [10.1007/s00044-008-9133-0]

Source

Source(1):

• Scientific Literature