CAS RN: 1221923-43-8
Pinobanksin 3-(2-methyl)butyrate
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.20260425 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1221923-43-8
- Purity/Analytical Methods: >99.0%
1221923-43-8 / [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] 2-methylbutanoate
Basic Information
CAS
1221923-43-8
Multi CAS
No
Molecular Formula
C20H20O6
Molecular Weight
356.400000
Exact Mass
356.125988
SMILES
CCC(C)C(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C20H20O6/c1-3-11(2)20(24)26-19-17(23)16-14(22)9-13(21)10-15(16)25-18(19)12-7-5-4-6-8-12/h4-11,18-19,21-22H,3H2,1-2H3/t11?,18-,19+/m1/s1
InChIKey
ZDDSHWOLTYMTJG-VEQZCADJSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
93.25
TPSA
93.06
LogP / Solubility
WLOGP
3.37
MLOGP
2.99
XLogP3
4.2
Consensus LogP
3.52
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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