ID: ALA1606391

Max Phase: Preclinical

Molecular Formula: C9H12O

Molecular Weight: 136.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCCCc1ccccc1

Standard InChI:  InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

Standard InChI Key:  VAJVDSVGBWFCLW-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 136.19

Molecular Weight (Monoisotopic): 136.0888

AlogP: 1.61

#Rotatable Bonds: 3

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.67

Np Likeness Score: 0.34

References

1. PubChem BioAssay data set, 

2. Kim J, Seo SM, Lee SG, Shin SC, Park IK..  (2008)  Nematicidal activity of plant essential oils and components from coriander (Coriandrum sativum), Oriental sweetgum (Liquidambar orientalis), and valerian (Valeriana wallichii) essential oils against pine wood nematode (Bursaphelenchus xylophilus).,  56  (16): [PMID:18605734] [10.1021/jf800780f]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays