ID: ALA498234

Max Phase: Preclinical

Molecular Formula: C14H16O2

Molecular Weight: 216.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC/C=C/C#C/C=C/C#CCCCC(=O)O

Standard InChI:  InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4,7-8H,2,11-13H2,1H3,(H,15,16)/b4-3+,8-7+

Standard InChI Key:  IHXAUHSVYVDJQO-DYWGDJMRSA-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: 216.28

Molecular Weight (Monoisotopic): 216.1150

AlogP: 2.77

#Rotatable Bonds: 4

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.96

CX Basic pKa:

CX LogP: 3.81

CX LogD: 0.63

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.58

Np Likeness Score: 1.98

References

1. Matsunaga S, Okada Y, Fusetani N, van Soest RW..  (2000)  An antimicrobial C(14) acetylenic acid from a marine sponge Oceanapia species.,  63  (5): [PMID:10843591] [10.1021/np990577y]

Source

Source(1):

• Scientific Literature