CAS RN: 39537-99-0
Micinicate
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.20260423 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS39537-99-0
- Purity/Analytical Methods: >99.0%
39537-99-0 / [2-oxo-1-phenyl-2-(3,3,5-trimethylcyclohexyl)oxyethyl] pyridine-3-carboxylate
Basic Information
CAS
39537-99-0
Multi CAS
Yes
Molecular Formula
C23H27NO4
Molecular Weight
381.500000
Exact Mass
381.194008
InChI
InChI=1S/C23H27NO4/c1-16-12-19(14-23(2,3)13-16)27-22(26)20(17-8-5-4-6-9-17)28-21(25)18-10-7-11-24-15-18/h4-11,15-16,19-20H,12-14H2,1-3H3
InChIKey
JVISQUVIQOJOOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
105.51
TPSA
65.49
LogP / Solubility
WLOGP
4.74
MLOGP
4.19
XLogP3
5.4
Consensus LogP
4.78
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.67
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.68
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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