SID503825

ID: ALA1977743

Chembl Id: CHEMBL1977743

PubChem CID: 372646

Max Phase: Preclinical

Molecular Formula: C12H17Cl2O2P

Molecular Weight: 295.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOP1(=O)C=C(C)C(=C(Cl)Cl)C(C)=C1

Standard InChI:  InChI=1S/C12H17Cl2O2P/c1-4-5-6-16-17(15)7-9(2)11(12(13)14)10(3)8-17/h7-8H,4-6H2,1-3H3

Standard InChI Key:  LGIVALBYJSDCTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1977743

   1-Butoxy-4-(dichloromethylidene)-3,5-dimethyl-1lambda5-phosphinine 1-oxide

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: 295.15

Molecular Weight (Monoisotopic): 294.0343

AlogP: 5.59

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.50

Np Likeness Score: 0.04

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays