CAS RN: 916423-57-9
3-(TRIFLUOROMETHYL)PYRROLIDINE-3-CARBOXYLICACID
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS916423-57-9
- Purity/Analytical Methods: >99.0%
916423-57-9 / 3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
Basic Information
CAS
916423-57-9
Multi CAS
Yes
Molecular Formula
C6F3H8NO2
Molecular Weight
183.130000
Exact Mass
183.050713
InChI
InChI=1S/C6H8F3NO2/c7-6(8,9)5(4(11)12)1-2-10-3-5/h10H,1-3H2,(H,11,12)
InChIKey
VEUBBZBEISLEIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
33.61
TPSA
49.33
LogP / Solubility
WLOGP
0.61
MLOGP
0.54
XLogP3
-1.9
Consensus LogP
-0.25
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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