CAS RN: 378802-40-5
2-(5-Trifluoromethyl-1H-indol-3-yl)acetic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250405 | 100mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS378802-40-5
- Purity/Analytical Methods: >99.0%
378802-40-5 / 2-[5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
Basic Information
CAS
378802-40-5
Multi CAS
Yes
Molecular Formula
C11F3H8NO2
Molecular Weight
243.180000
Exact Mass
243.050713
InChI
InChI=1S/C11H8F3NO2/c12-11(13,14)7-1-2-9-8(4-7)6(5-15-9)3-10(16)17/h1-2,4-5,15H,3H2,(H,16,17)
InChIKey
JSNULZACNINBHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
54.64
TPSA
53.09
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
2.3
Consensus LogP
2.53
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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