ID: ALA2229361

Max Phase: Preclinical

Molecular Formula: C10H10O2

Molecular Weight: 162.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC#C/C=C1/C=CC(=O)O1

Standard InChI:  InChI=1S/C10H10O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h6-8H,2-3H2,1H3/b9-6-

Standard InChI Key:  PHUPYFCPQIPDNQ-TWGQIWQCSA-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: 162.19

Molecular Weight (Monoisotopic): 162.0681

AlogP: 1.79

#Rotatable Bonds: 1

Polar Surface Area: 26.30

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.43

Np Likeness Score: 2.54

References

1. Queiroz SC, Cantrell CL, Duke SO, Wedge DE, Nandula VK, Moraes RM, Cerdeira AL..  (2012)  Bioassay-directed isolation and identification of phytotoxic and fungitoxic acetylenes from Conyza canadensis.,  60  (23): [PMID:22612410] [10.1021/jf3010367]

Source

Source(1):

• Scientific Literature