CAS RN: 712272-88-3
Obolactone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250312 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS712272-88-3
- Purity/Analytical Methods: >99.0%
712272-88-3 / (2R)-2-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-6-[(E)-2-phenylethenyl]-2,3-dihydropyran-4-one
Basic Information
CAS
712272-88-3
Multi CAS
Yes
Molecular Formula
C19H18O4
Molecular Weight
310.300000
Exact Mass
310.120509
InChI
InChI=1S/C19H18O4/c20-15-11-17(10-9-14-5-2-1-3-6-14)22-18(12-15)13-16-7-4-8-19(21)23-16/h1-6,8-11,16,18H,7,12-13H2/b10-9+/t16-,18+/m1/s1
InChIKey
NZGGCMIUTMKVIG-WADNSWHXSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
86.31
TPSA
52.6
LogP / Solubility
WLOGP
3.2
MLOGP
2.83
XLogP3
3.2
Consensus LogP
3.08
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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