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CAS RN: 1401067-00-2
2-Oxazolidinone, 4-(1-methylethyl)-3-(5,5,5-trifluoro-1-oxopentyl)-, (4S)-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1401067-00-2
- Purity/Analytical Methods: >99.0%
1401067-00-2 / (4S)-4-propan-2-yl-3-(5,5,5-trifluoropentanoyl)-1,3-oxazolidin-2-one
Basic Information
CAS
1401067-00-2
Multi CAS
No
Molecular Formula
C11H16F3NO3
Molecular Weight
267.240000
Exact Mass
267.108228
SMILES
CC(C)[C@H]1COC(=O)N1C(=O)CCCC(F)(F)F
InChI
InChI=1S/C11H16F3NO3/c1-7(2)8-6-18-10(17)15(8)9(16)4-3-5-11(12,13)14/h7-8H,3-6H2,1-2H3/t8-/m1/s1
InChIKey
PDGUBGGKVSFZAA-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
56.73
TPSA
46.61
LogP / Solubility
WLOGP
2.72
MLOGP
2.4
XLogP3
2.8
Consensus LogP
2.64
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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