ID: ALA2263515

Max Phase: Preclinical

Molecular Formula: C11H20O2

Molecular Weight: 184.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H20O2/c1-3-4-5-6-7-8-11(13)10(2)9-12/h9-10H,3-8H2,1-2H3

Standard InChI Key:  FCOUALLADDAEGO-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: 184.28

Molecular Weight (Monoisotopic): 184.1463

AlogP: 2.75

#Rotatable Bonds: 8

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: 7.79

CX Basic pKa:

CX LogP: 3.31

CX LogD: 3.16

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.33

Np Likeness Score: 0.91

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