![CAS 884330-12-5 1-((2′-Carboxy-[1,1′-biphenyl]-4-yl)methyl)-4-methyl-2-propyl-1H-benzo[d]imidazole-6-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/73000100.gif)
CAS RN: 884330-12-5
1-((2′-Carboxy-[1,1′-biphenyl]-4-yl)methyl)-4-methyl-2-propyl-1H-benzo[d]imidazole-6-carboxylic acid
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: LINC849034
884330-12-5 / 3-[[4-(2-carboxyphenyl)phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid
Basic Information
CAS
884330-12-5
Multi CAS
Yes
Molecular Formula
C26H24N2O4
Molecular Weight
428.500000
Exact Mass
428.173607
InChI
InChI=1S/C26H24N2O4/c1-3-6-23-27-24-16(2)13-19(25(29)30)14-22(24)28(23)15-17-9-11-18(12-10-17)20-7-4-5-8-21(20)26(31)32/h4-5,7-14H,3,6,15H2,1-2H3,(H,29,30)(H,31,32)
InChIKey
XVWHGXBWUBIPAA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
123.36
TPSA
92.42
LogP / Solubility
WLOGP
5.41
MLOGP
4.79
XLogP3
5.3
Consensus LogP
5.17
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
-
-
-
-
5,5-dimethyl-2-phenoxy-1,3,2-dioxaphosphorinane 2-oxide
- CAS RN: 884-89-9
- Product Code: SSC-199026
-
methyl 2-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate
- CAS RN: 884001-27-8
- Product Code: SSC-199027
