CAS RN: 94530-85-5
3-Hydroxysenkyunolide A
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS94530-85-5
- Purity/Analytical Methods: >99.0%
94530-85-5 / (3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
Basic Information
CAS
94530-85-5
Multi CAS
Yes
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
InChI
InChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3
InChIKey
JGIFAEPLZJPSHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.97
TPSA
46.53
LogP / Solubility
WLOGP
2.07
MLOGP
1.82
XLogP3
1.9
Consensus LogP
1.93
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.52
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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