CAS RN: 23800-56-8
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS23800-56-8
- Purity/Analytical Methods: >99.0%
23800-56-8 / 4-hydroxy-6-methyl-3-(4-methylpentanoyl)pyran-2-one
Basic Information
CAS
23800-56-8
Multi CAS
No
Molecular Formula
C12H16O4
Molecular Weight
224.250000
Exact Mass
224.104859
SMILES
CC1=CC(=C(C(=O)O1)C(=O)CCC(C)C)O
InChI
InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3
InChIKey
AJFJTORMMHWKFW-UHFFFAOYSA-N
Physical Properties
Melting Point
41 - 41.6 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.78
TPSA
67.51
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
2.6
Consensus LogP
2.29
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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