methyl(1S,3S)-2,2-dimethyl-3-[(E)-2-phenylvinyl]cyclopropane-1-carboxylate

ID: ALA2289743

Chembl Id: CHEMBL2289743

PubChem CID: 76331190

Max Phase: Preclinical

Molecular Formula: C15H18O2

Molecular Weight: 230.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H]1[C@H](/C=C/c2ccccc2)C1(C)C

Standard InChI:  InChI=1S/C15H18O2/c1-15(2)12(13(15)14(16)17-3)10-9-11-7-5-4-6-8-11/h4-10,12-13H,1-3H3/b10-9+/t12-,13+/m0/s1

Standard InChI Key:  VIMNPLWHPFATBD-CCJARXIYSA-N

Alternative Forms

1. Parent:

   

   ALA2289743

   methyl (1S,3S)-2,2-dimethyl-3-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate

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: 230.31

Molecular Weight (Monoisotopic): 230.1307

AlogP: 3.15

#Rotatable Bonds: 3

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: 3.32

CX LogD: 3.32

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: 0.99

References

1. Silvério FO, de Alvarenga ES, Moreno SC, Picanço MC..  (2009)  Synthesis and insecticidal activity of new pyrethroids.,  65  (8): [PMID:19418526] [10.1002/ps.1771]

Source

Source(1):

• Scientific Literature