CAS RN: 1088-17-1
IsoMeranzin
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1088-17-1
- Purity/Analytical Methods: >99.0%
1088-17-1 / 7-methoxy-8-(3-methyl-2-oxobutyl)chromen-2-one
Isomeranzin | 7-Methoxy-8-(3-methyl-2-oxobutyl)coumarin | RefChem:923734
Basic Information
CAS
1088-17-1
Multi CAS
No
Molecular Formula
C15H16O4
Molecular Weight
260.280000
Exact Mass
260.104859
SMILES
CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC
InChI
InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,9H,8H2,1-3H3
InChIKey
OMOYQLRHKFGVGN-UHFFFAOYSA-N
Synonyms
Isomeranzin
7-Methoxy-8-(3-methyl-2-oxobutyl)coumarin
RefChem:923734
Isomerazin
7-Methoxy-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
72.59
TPSA
56.51
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
2.5
Consensus LogP
2.45
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.48
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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