CAS RN: 17695-46-4
4-METHYLUMBELLIFERYL BUTYRATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS17695-46-4
- Purity/Analytical Methods: >99.0%
17695-46-4 / (4-methyl-2-oxochromen-7-yl) butanoate
Basic Information
CAS
17695-46-4
Multi CAS
No
Molecular Formula
C14H14O4
Molecular Weight
246.260000
Exact Mass
246.089209
SMILES
CCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3
InChIKey
WKPUJZVCZXWKCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
67.76
TPSA
56.51
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
2.8
Consensus LogP
2.7
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly 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)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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4-METHYLUMBELLIFERYL PALMITATE
- CAS RN: 17695-48-6
- Product Code: starshine_CAS17695-48-6
- Purity/Analytical method: >99.0%
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