CAS RN: 1269802-97-2
NHI 2
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
- Product code: starshine_CAS1269802-97-2
- Purity/Analytical Methods: >99.0%
1269802-97-2 / methyl 1-hydroxy-6-phenyl-4-(trifluoromethyl)indole-2-carboxylate
Basic Information
CAS
1269802-97-2
Multi CAS
No
Molecular Formula
C17H12F3NO3
Molecular Weight
335.280000
Exact Mass
335.076928
SMILES
COC(=O)C1=CC2=C(C=C(C=C2N1O)C3=CC=CC=C3)C(F)(F)F
InChI
InChI=1S/C17H12F3NO3/c1-24-16(22)15-9-12-13(17(18,19)20)7-11(8-14(12)21(15)23)10-5-3-2-4-6-10/h2-9,23H,1H3
InChIKey
YPPFWRWCZNXINO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.9
TPSA
51.46
LogP / Solubility
WLOGP
4.35
MLOGP
3.85
XLogP3
5.3
Consensus LogP
4.5
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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