CAS RN: 53851-13-1
Caboxine A
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.20251107 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS53851-13-1
- Purity/Analytical Methods: >99.0%
53851-13-1 / methyl 6'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Basic Information
CAS
53851-13-1
Multi CAS
Yes
Molecular Formula
C22H26N2O5
Molecular Weight
398.500000
Exact Mass
398.184172
InChI
InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19-,22-/m0/s1
InChIKey
SRKHGHLMEDVZRX-IHGKUHQXSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
105.52
TPSA
77.1
LogP / Solubility
WLOGP
2.07
MLOGP
1.85
XLogP3
1.6
Consensus LogP
1.84
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
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