ID: ALA2287716

Max Phase: Preclinical

Molecular Formula: C16H23NO

Molecular Weight: 245.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CC#CCCCC/C=C/C(=O)NC[C@H](C)CC

Standard InChI:  InChI=1S/C16H23NO/c1-4-6-7-8-9-10-11-12-13-16(18)17-14-15(3)5-2/h1,12-13,15H,5,8-11,14H2,2-3H3,(H,17,18)/b13-12+/t15-/m1/s1

Standard InChI Key:  GVXYCOGZGQWTFZ-RDRICISKSA-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: 245.37

Molecular Weight (Monoisotopic): 245.1780

AlogP: 2.90

#Rotatable Bonds: 8

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.40

Np Likeness Score: 1.43

References

1. Moreno SC, Carvalho GA, Picanço MC, Morais EG, Pereira RM..  (2012)  Bioactivity of compounds from Acmella oleracea against Tuta absoluta (Meyrick) (Lepidoptera: Gelechiidae) and selectivity to two non-target species.,  68  (3): [PMID:21953851] [10.1002/ps.2274]

Source

Source(1):

• Scientific Literature