ID: ALA2251566

Max Phase: Preclinical

Molecular Formula: C13H18O3

Molecular Weight: 222.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C/C=C/CC1=C(CC(C)O)C(=O)OC1

Standard InChI:  InChI=1S/C13H18O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6,10,14H,7-9H2,1-2H3/b4-3+,6-5+

Standard InChI Key:  KELRJXQJITUJOU-VNKDHWASSA-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: 222.28

Molecular Weight (Monoisotopic): 222.1256

AlogP: 2.13

#Rotatable Bonds: 5

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.20

CX Basic pKa:

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.57

Np Likeness Score: 2.25

References

1. Vinale F, Ghisalberti EL, Sivasithamparam K, Marra R, Ritieni A, Ferracane R, Woo S, Lorito M..  (2009)  Factors affecting the production of Trichoderma harzianum secondary metabolites during the interaction with different plant pathogens.,  48  (6): [PMID:19413806] [10.1111/j.1472-765x.2009.02599.x]

2. Vinale F, Marra R, Scala F, Ghisalberti EL, Lorito M, Sivasithamparam K..  (2006)  Major secondary metabolites produced by two commercial Trichoderma strains active against different phytopathogens.,  43  (2): [PMID:16869896] [10.1111/j.1472-765x.2006.01939.x]

Source

Source(1):

• Scientific Literature