CAS RN: 68799-38-2
4-Oxobedfordiaic acid
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.20250628 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS68799-38-2
- Purity/Analytical Methods: >99.0%
68799-38-2 / 2-[5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
Basic Information
CAS
68799-38-2
Multi CAS
Yes
Molecular Formula
C15H22O3
Molecular Weight
250.330000
Exact Mass
250.156895
InChI
InChI=1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14+/m0/s1
InChIKey
NIQIMYXBAQAIAT-IINYFYTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.28
TPSA
54.37
LogP / Solubility
WLOGP
3.36
MLOGP
2.96
XLogP3
2.5
Consensus LogP
2.94
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly 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)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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