CAS RN: 2378781-91-8
1,3,5-tris(2-Methyl-1H-imidazol-1-yl)benzene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260103 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINM914139
2378781-91-8 / 1-[3,5-bis(2-methylimidazol-1-yl)phenyl]-2-methylimidazole
Basic Information
CAS
2378781-91-8
Multi CAS
No
Molecular Formula
C18H18N6
Molecular Weight
318.400000
Exact Mass
318.159295
SMILES
CC1=NC=CN1C2=CC(=CC(=C2)N3C=CN=C3C)N4C=CN=C4C
InChI
InChI=1S/C18H18N6/c1-13-19-4-7-22(13)16-10-17(23-8-5-20-14(23)2)12-18(11-16)24-9-6-21-15(24)3/h4-12H,1-3H3
InChIKey
QIBAQNVGQVLSEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
21
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
92.02
TPSA
53.46
LogP / Solubility
WLOGP
3.17
MLOGP
2.8
XLogP3
2.4
Consensus LogP
2.79
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
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
Yes
Synthetic Accessibility
3
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