CAS RN: 16850-91-2
Dehydrogeijerin
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251009 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS16850-91-2
- Purity/Analytical Methods: >99.0%
16850-91-2 / 7-methoxy-6-(3-methylbut-2-enoyl)chromen-2-one
Basic Information
CAS
16850-91-2
Multi CAS
No
Molecular Formula
C15H14O4
Molecular Weight
258.270000
Exact Mass
258.089209
SMILES
CC(=CC(=O)C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C
InChI
InChI=1S/C15H14O4/c1-9(2)6-12(16)11-7-10-4-5-15(17)19-13(10)8-14(11)18-3/h4-8H,1-3H3
InChIKey
XJDSLGAFRQCARR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
72.8
TPSA
56.51
LogP / Solubility
WLOGP
2.95
MLOGP
2.6
XLogP3
3
Consensus LogP
2.85
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
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
1.5
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