CAS RN: 74310-84-2
Heptelidic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250723 | 1mg | Confirm by inquiry | Inquiry |
- Product code: starshine_CAS74310-84-2
- Purity/Analytical Methods: >99.0%
74310-84-2 / 1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylic acid
Basic Information
CAS
74310-84-2
Multi CAS
Yes
Molecular Formula
C15H20O5
Molecular Weight
280.320000
Exact Mass
280.131074
InChI
InChI=1S/C15H20O5/c1-8(2)10-3-4-15(7-20-15)12-11(10)5-9(13(16)17)6-19-14(12)18/h5,8,10-12H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKey
JESMSCGUTIEROV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.9
TPSA
76.13
LogP / Solubility
WLOGP
1.62
MLOGP
1.44
XLogP3
1.4
Consensus LogP
1.49
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5
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