ID: ALA2263513

Max Phase: Preclinical

Molecular Formula: C14H26O2

Molecular Weight: 226.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H26O2/c1-3-5-7-8-9-11-14(16)13(12-15)10-6-4-2/h12-13H,3-11H2,1-2H3

Standard InChI Key:  XLHIMKXMZZMWJU-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: 226.36

Molecular Weight (Monoisotopic): 226.1933

AlogP: 3.92

#Rotatable Bonds: 11

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: 7.93

CX Basic pKa:

CX LogP: 4.64

CX LogD: 4.53

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.30

Np Likeness Score: 0.71

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