CAS RN: 1246937-33-6
Methyl dodovisate 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.20250426 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1246937-33-6
- Purity/Analytical Methods: >99.0%
1246937-33-6 / methyl (1S,2R)-1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
Basic Information
CAS
1246937-33-6
Multi CAS
No
Molecular Formula
C21H26O3
Molecular Weight
326.400000
Exact Mass
326.188195
SMILES
C[C@@H]1CCC2=C([C@@]1(C)CCC3=COC=C3)C=CC=C(C2)C(=O)OC
InChI
InChI=1S/C21H26O3/c1-15-7-8-17-13-18(20(22)23-3)5-4-6-19(17)21(15,2)11-9-16-10-12-24-14-16/h4-6,10,12,14-15H,7-9,11,13H2,1-3H3/t15-,21+/m1/s1
InChIKey
CHQQKKJBNXRIGN-VFNWGFHPSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
5
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
94.42
TPSA
39.44
LogP / Solubility
WLOGP
5
MLOGP
4.42
XLogP3
4.9
Consensus LogP
4.77
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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