CAS RN: 61658-41-1
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251211 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS61658-41-1
- Purity/Analytical Methods: >99.0%
61658-41-1 / methyl 5-hydroxybenzo[g][1]benzofuran-4-carboxylate
Basic Information
CAS
61658-41-1
Multi CAS
No
Molecular Formula
C14H10O4
Molecular Weight
242.230000
Exact Mass
242.057909
InChI
InChI=1S/C14H10O4/c1-17-14(16)11-10-6-7-18-13(10)9-5-3-2-4-8(9)12(11)15/h2-7,15H,1H3
InChIKey
AFMYCYWCHKTNNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
13
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.72
TPSA
59.67
LogP / Solubility
WLOGP
3.08
MLOGP
2.71
XLogP3
3.6
Consensus LogP
3.13
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-2.01
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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