CAS RN: 96497-73-3
monacolin X
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250802 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS96497-73-3
- Purity/Analytical Methods: >99.0%
96497-73-3 / [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-3-oxobutanoate
Basic Information
CAS
96497-73-3
Multi CAS
Yes
Molecular Formula
C24H34O6
Molecular Weight
418.500000
Exact Mass
418.235539
InChI
InChI=1S/C24H34O6/c1-13-9-17-6-5-14(2)20(8-7-19-11-18(26)12-22(27)29-19)23(17)21(10-13)30-24(28)15(3)16(4)25/h5-6,9,13-15,18-21,23,26H,7-8,10-12H2,1-4H3
InChIKey
NXZRZXCVBJAQDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.71
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
111.23
TPSA
89.9
LogP / Solubility
WLOGP
3.37
MLOGP
3
XLogP3
3.3
Consensus LogP
3.22
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88
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
6.5
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