CAS RN: 54261-71-1
10-(2′,4′-DINITROPHENYLAZO)-9-PHENANTHROL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260322 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS54261-71-1
- Purity/Analytical Methods: >99.0%
54261-71-1 / 10-[(2,4-dinitrophenyl)diazenyl]phenanthren-9-ol
Basic Information
CAS
54261-71-1
Multi CAS
No
Molecular Formula
C20H12N4O5
Molecular Weight
388.300000
Exact Mass
388.080770
InChI
InChI=1S/C20H12N4O5/c25-20-16-8-4-2-6-14(16)13-5-1-3-7-15(13)19(20)22-21-17-10-9-12(23(26)27)11-18(17)24(28)29/h1-11,25H
InChIKey
WIWQKZWDFCJGQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
20
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
107.05
TPSA
131.23
LogP / Solubility
WLOGP
5.93
MLOGP
5.24
XLogP3
5.5
Consensus LogP
5.56
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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