CAS RN: 596799-30-3
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.20260701 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS596799-30-3
- Purity/Analytical Methods: >99.0%
596799-30-3 / methyl (1R,2S,3R,5R,6S,10S,16R,17R)-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-carboxylate
Basic Information
CAS
596799-30-3
Multi CAS
Yes
Molecular Formula
C23H31NO4
Molecular Weight
385.500000
Exact Mass
385.225308
InChI
InChI=1S/C23H31NO4/c1-12-10-24(27)11-14-6-4-13-5-7-15-17(21(26)28-3)9-23(19(13)15)20(25)16(12)8-18(24)22(14,23)2/h12,14-18H,4-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,22-,23+,24?/m1/s1
InChIKey
DLTJWHRTAHFESH-IGJFRSLJSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
102.56
TPSA
66.43
LogP / Solubility
WLOGP
3.22
MLOGP
2.86
XLogP3
1.7
Consensus LogP
2.59
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
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)
-2.78
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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