1,1,1-Trifluoro-dec-3-yn-2-one

ID: ALA356917

Chembl Id: CHEMBL356917

Cas Number: 85336-10-3

PubChem CID: 158754

Max Phase: Preclinical

Molecular Formula: C10H13F3O

Molecular Weight: 206.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCC#CC(=O)C(F)(F)F

Standard InChI:  InChI=1S/C10H13F3O/c1-2-3-4-5-6-7-8-9(14)10(11,12)13/h2-6H2,1H3

Standard InChI Key:  LECHALRQDMTAQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA356917

   3-Decyn-2-one, 1,1,1-trifluoro-

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: 206.21

Molecular Weight (Monoisotopic): 206.0918

AlogP: 3.09

#Rotatable Bonds: 4

Polar Surface Area: 17.07

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.39

Np Likeness Score: 0.38

References

1. Wheelock CE, Colvin ME, Uemura I, Olmstead MM, Sanborn JR, Nakagawa Y, Jones AD, Hammock BD..  (2002)  Use of ab initio calculations to predict the biological potency of carboxylesterase inhibitors.,  45  (25): [PMID:12459025] [10.1021/jm020072w]

2. Wheelock CE, Nakagawa Y, Akamatsu M, Hammock BD..  (2003)  Use of classical and 3-D QSAR to examine the hydration state of juvenile hormone esterase inhibitors.,  11  (23): [PMID:14604674] [10.1016/j.bmc.2003.08.023]

Source

Source(1):

• Scientific Literature