rac-2-(3,5-Bis(trifluoromethyl)phenyl)oxirane

ID: ALA4648448

Chembl Id: CHEMBL4648448

Cas Number: 109086-18-2

PubChem CID: 13903268

Max Phase: Preclinical

Molecular Formula: C10H6F6O

Molecular Weight: 256.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc(C2CO2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C10H6F6O/c11-9(12,13)6-1-5(8-4-17-8)2-7(3-6)10(14,15)16/h1-3,8H,4H2

Standard InChI Key:  PWWXYDYIZYOBEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4648448

   2-[3,5-Bis(trifluoromethyl)phenyl]oxirane

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 256.14

Molecular Weight (Monoisotopic): 256.0323

AlogP: 3.80

#Rotatable Bonds: 1

Polar Surface Area: 12.53

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.55

Np Likeness Score: -0.33

References

1. Petri L, Ábrányi-Balogh P, Varga PR, Imre T, Keserű GM..  (2020)  Comparative reactivity analysis of small-molecule thiol surrogates.,  28  (7): [PMID:32081630] [10.1016/j.bmc.2020.115357]

2. Petri L, Egyed A, Bajusz D, Imre T, Hetényi A, Martinek T, Ábrányi-Balogh P, Keserű GM..  (2020)  An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases.,  207  [PMID:32971426] [10.1016/j.ejmech.2020.112836]

Source

Source(1):

• Scientific Literature