beta-cypermethrin

ID: ALA2272088

Chembl Id: CHEMBL2272088

Cas Number: 66290-20-8

PubChem CID: 6455379

Max Phase: Preclinical

Molecular Formula: C22H19Cl2NO3

Molecular Weight: 416.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1

Standard InChI:  InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20+/m1/s1

Standard InChI Key:  KAATUXNTWXVJKI-HBFSDRIKSA-N

Alternative Forms

1. Parent:

   

   ALA2272088

   BETA-CYPERMETHRIN

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

Calculated Properties

Molecular Weight: 416.30

Molecular Weight (Monoisotopic): 415.0742

AlogP: 6.18

#Rotatable Bonds: 6

Polar Surface Area: 59.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.65

CX Basic pKa:

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: 0.25

References

1. Ma Y, Gao Z, Dang Z, Li Y, Pan W.  (2012)  Effect of temperature on the toxicity of several insecticides to Apolygus lucorum (Heteroptera: Miridae),  37  (2): [10.1584/jpestics.D11-013]

2. Jin T, Zeng L, Lin Y, Lu Y, Liang G..  (2011)  Insecticide resistance of the oriental fruit fly, Bactrocera dorsalis (Hendel) (Diptera: Tephritidae), in mainland China.,  67  (3): [PMID:21308963] [10.1002/ps.2076]

3. Huang Z, Tareen S, Ren S..  (2013)  Insecticidal activity influence of beta-cypermethrin on the pathogenicity of Beauveria bassiana against Aleurodicus disperses,  45  [10.1016/j.cropro.2012.11.013]

4. Sun J, Liang P, Gao X..  (2012)  Cross-resistance patterns and fitness in fufenozide-resistant diamondback moth, Plutella xylostella (Lepidoptera: Plutellidae).,  68  (2): [PMID:21858910] [10.1002/ps.2258]

Source

Source(1):

• Scientific Literature