1,1,1-Trifluoro-3-hexyloxy-propan-2-one

ID: ALA421992

Chembl Id: CHEMBL421992

PubChem CID: 10059019

Max Phase: Preclinical

Molecular Formula: C9H15F3O2

Molecular Weight: 212.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCOCC(=O)C(F)(F)F

Standard InChI:  InChI=1S/C9H15F3O2/c1-2-3-4-5-6-14-7-8(13)9(10,11)12/h2-7H2,1H3

Standard InChI Key:  LYFHIZKUSAXSSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA421992

   1,1,1-Trifluoro-3-hexoxypropan-2-one

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: 212.21

Molecular Weight (Monoisotopic): 212.1024

AlogP: 2.71

#Rotatable Bonds: 7

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.61

Np Likeness Score: -0.30

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. Mouchlis VD, Morisseau C, Hammock BD, Li S, McCammon JA, Dennis EA..  (2016)  Computer-aided drug design guided by hydrogen/deuterium exchange mass spectrometry: A powerful combination for the development of potent and selective inhibitors of Group VIA calcium-independent phospholipase A₂.,  24  (20): [PMID:27320659] [10.1016/j.bmc.2016.05.009]

Source

Source(1):

• Scientific Literature