CAS RN: 2752-64-9
Mesaconitine
Product Availability
Choose a grade to view its available package options.
6 package records1 with current stock2 grade groups
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251128 | 1ml | In stock | Inquiry |
- Product code: ICTM3404
- Purity/Analytical Methods: >95.0%(HPLC)
2752-64-9 / [(2R,3R,5R,6S,8R,10R,17S)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Basic Information
CAS
2752-64-9
Multi CAS
Yes
Molecular Formula
C33H45NO11
Molecular Weight
631.700000
Exact Mass
631.299261
InChI
InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19?,20?,21-,22?,23?,24-,25-,26?,27?,28+,30?,31-,32?,33-/m1/s1
InChIKey
XUHJBXVYNBQQBD-BLQFUFGUSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
3
Molar refractivity
155.85
TPSA
153.45
LogP / Solubility
WLOGP
0.26
MLOGP
0.28
XLogP3
-0.1
Consensus LogP
0.15
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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