CAS RN: 865608-11-3
CMPD101
Product Availability
Choose a grade to view its available package options.
8 package records6 with current stock2 grade groups
- Product code: starshine_CAS865608-11-3
- Purity/Analytical Methods: >99.0%
865608-11-3 / 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
Basic Information
CAS
865608-11-3
Multi CAS
No
Molecular Formula
C24F3H21N6O
Molecular Weight
466.500000
Exact Mass
466.172894
InChI
InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)
InChIKey
WFOVEDJTASPCIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
23
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
120.62
TPSA
84.73
LogP / Solubility
WLOGP
4.44
MLOGP
3.94
XLogP3
3.2
Consensus LogP
3.86
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
Takeda103A
- CAS RN: 865609-72-9
- Product Code: starshine_CAS865609-72-9
- Purity/Analytical method: >99.0%
-
Ethyl 5-(pyridin-4-yl)-1,3,4-oxadiazole-2-carboxylate
- CAS RN: 865610-89-5
- Product Code: SSC-195723
-
-
-
-
Benzoic acid, 2-fluoro-5-(Methylsulfonyl)-, Methyl ester
- CAS RN: 865663-98-5
- Product Code: SSC-195730
