CAS RN: 1584236-34-9
Demethyl calyciphylline 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.20260101 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1584236-34-9
- Purity/Analytical Methods: >99.0%
1584236-34-9 / 2,6-dimethyl-8-oxido-20-oxo-8-azoniahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-17-carboxylic acid
Basic Information
CAS
1584236-34-9
Multi CAS
No
Molecular Formula
C22H29NO4
Molecular Weight
371.500000
Exact Mass
371.209658
SMILES
CC1C[N+]2(CC3CCC4=C5C(CC4)C(CC56C3(C2CC1C6=O)C)C(=O)O)[O-]
InChI
InChI=1S/C22H29NO4/c1-11-9-23(27)10-13-5-3-12-4-6-14-16(20(25)26)8-22(18(12)14)19(24)15(11)7-17(23)21(13,22)2/h11,13-17H,3-10H2,1-2H3,(H,25,26)
InChIKey
RYVGXCFPXHFNSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
98.18
TPSA
77.43
LogP / Solubility
WLOGP
3.14
MLOGP
2.78
XLogP3
1.3
Consensus LogP
2.41
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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