CAS RN: 447415-26-1
NH-3
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251203 | 5mg / 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS447415-26-1
- Purity/Analytical Methods: >99.0%
447415-26-1 / 2-[4-[[4-hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
Basic Information
CAS
447415-26-1
Multi CAS
No
Molecular Formula
C28H27NO6
Molecular Weight
473.500000
Exact Mass
473.183838
InChI
InChI=1S/C28H27NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)
InChIKey
IXMROOKFPWGDGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
133.12
TPSA
109.9
LogP / Solubility
WLOGP
5.49
MLOGP
4.87
XLogP3
6.8
Consensus LogP
5.72
Log S (ESOL)
-6.16
Class (ESOL)
Insoluble
Log S (Ali)
-7.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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