CAS RN: 151731-50-9
2,2-Dimethyl-8-prenyl-2H-chromene-6-carboxylic 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.20251016 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS151731-50-9
- Purity/Analytical Methods: >99.0%
151731-50-9 / 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylic acid
Basic Information
CAS
151731-50-9
Multi CAS
No
Molecular Formula
C17H20O3
Molecular Weight
272.340000
Exact Mass
272.141245
SMILES
CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)O)C
InChI
InChI=1S/C17H20O3/c1-11(2)5-6-12-9-14(16(18)19)10-13-7-8-17(3,4)20-15(12)13/h5,7-10H,6H2,1-4H3,(H,18,19)
InChIKey
MCQWYGYDCGLCJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
80.28
TPSA
46.53
LogP / Solubility
WLOGP
4.08
MLOGP
3.6
XLogP3
4.3
Consensus LogP
3.99
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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