CAS RN: 947257-66-1
D-3263
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.20250125 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS947257-66-1
- Purity/Analytical Methods: >99.0%
947257-66-1 / 3-(2-aminoethyl)-5-methoxy-1-(5-methyl-2-propan-2-ylcyclohexanecarbonyl)benzimidazol-2-one
Basic Information
CAS
947257-66-1
Multi CAS
Yes
Molecular Formula
C21H31N3O3
Molecular Weight
373.500000
Exact Mass
373.236542
InChI
InChI=1S/C21H31N3O3/c1-13(2)16-7-5-14(3)11-17(16)20(25)24-18-8-6-15(27-4)12-19(18)23(10-9-22)21(24)26/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3/t14-,16+,17-/m1/s1
InChIKey
ZGTYTFYRCIRWBL-HYVNUMGLSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
107.26
TPSA
79.25
LogP / Solubility
WLOGP
3.12
MLOGP
2.77
XLogP3
3.3
Consensus LogP
3.06
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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