CAS RN: 72917-31-8
(Z)-Butylidenephthalide
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260417 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS72917-31-8
- Purity/Analytical Methods: >99.0%
72917-31-8 / 3-butylidene-2-benzofuran-1-one
Basic Information
CAS
72917-31-8
Multi CAS
Yes
Molecular Formula
C12H12O2
Molecular Weight
188.220000
Exact Mass
188.083730
InChI
InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3
InChIKey
WMBOCUXXNSOQHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.74
TPSA
26.3
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
3.2
Consensus LogP
2.95
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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