CAS RN: 260968-11-4
Reneilmol
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.20251101 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS260968-11-4
- Purity/Analytical Methods: >99.0%
260968-11-4 / 5,8a-dimethyl-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,5,8-triol
Basic Information
CAS
260968-11-4
Multi CAS
No
Molecular Formula
C15H28O3
Molecular Weight
256.380000
Exact Mass
256.203845
SMILES
CC(C)C1CCC2(C1C(C(CCC2O)(C)O)O)C
InChI
InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(17)12(10)14/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m0/s1
InChIKey
XUVQJFBJHKRROA-ZYIYBEKCSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
71.03
TPSA
60.69
LogP / Solubility
WLOGP
1.94
MLOGP
1.72
XLogP3
2.2
Consensus LogP
1.95
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5
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