CAS RN: 124598-11-4
2-Methyl-4-(2-Methylbutyryl)phloroglucinol
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.20260527 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS124598-11-4
- Purity/Analytical Methods: >99.0%
124598-11-4 / 2-methyl-1-(2,4,6-trihydroxy-3-methylphenyl)butan-1-one
Basic Information
CAS
124598-11-4
Multi CAS
No
Molecular Formula
C12H16O4
Molecular Weight
224.250000
Exact Mass
224.104859
SMILES
CCC(C)C(=O)C1=C(C=C(C(=C1O)C)O)O
InChI
InChI=1S/C12H16O4/c1-4-6(2)11(15)10-9(14)5-8(13)7(3)12(10)16/h5-6,13-14,16H,4H2,1-3H3
InChIKey
XGJQNJPFHJCFDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
59.96
TPSA
77.76
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
2.9
Consensus LogP
2.43
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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