Pyrethrin

ID: ALA2270705

Chembl Id: CHEMBL2270705

Cas Number: 121-29-9

PubChem CID: 5281555

Max Phase: Preclinical

Molecular Formula: C22H28O5

Molecular Weight: 372.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O

Standard InChI:  InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1

Standard InChI Key:  VJFUPGQZSXIULQ-XIGJTORUSA-N

Alternative Forms

1. Parent:

   

   ALA2270705

   PYRETHRIN

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

Calculated Properties

Molecular Weight: 372.46

Molecular Weight (Monoisotopic): 372.1937

AlogP: 3.71

#Rotatable Bonds: 7

Polar Surface Area: 69.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: 2.32

References

1. Athanassiou CG, Arthur FH, Throne JE..  (2009)  Efficacy of grain protectants against four psocid species on maize, rice and wheat.,  65  (10): [PMID:19548292] [10.1002/ps.1804]

Source

Source(1):

• Scientific Literature