ID: ALA1489206

Max Phase: Preclinical

Molecular Formula: C16H22Cl2O3

Molecular Weight: 333.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C16H22Cl2O3/c1-3-5-6-12(4-2)10-21-16(19)11-20-15-8-7-13(17)9-14(15)18/h7-9,12H,3-6,10-11H2,1-2H3

Standard InChI Key:  QZSFJRIWRPJUOH-UHFFFAOYSA-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: 333.26

Molecular Weight (Monoisotopic): 332.0946

AlogP: 5.13

#Rotatable Bonds: 9

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -0.62

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Qasem JR..  (2007)  Chemical control of Prosopis farcta (Banks and Sol.) Macbride in the Jordan Valley,  26  (4): [10.1016/j.cropro.2006.04.025]

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays