![CAS 474943-05-0 N-[12-[(7-NITRO-2-1,3-BENZOXADIAZOL-4-YL)AMINO]DODECANOYL]-SPHINGANINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB8179463.gif)
CAS RN: 474943-05-0
N-[12-[(7-NITRO-2-1,3-BENZOXADIAZOL-4-YL)AMINO]DODECANOYL]-SPHINGANINE
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.20250912 | 100μg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS474943-05-0
- Purity/Analytical Methods: >99.0%
474943-05-0 / N-(1,3-dihydroxyoctadecan-2-yl)-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
Basic Information
CAS
474943-05-0
Multi CAS
Yes
Molecular Formula
C36H63N5O6
Molecular Weight
661.900000
Exact Mass
661.477835
InChI
InChI=1S/C36H63N5O6/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-33(43)31(29-42)38-34(44)25-22-19-16-13-11-14-17-20-23-28-37-30-26-27-32(41(45)46)36-35(30)39-47-40-36/h26-27,31,33,37,42-43H,2-25,28-29H2,1H3,(H,38,44)
InChIKey
STPDREBSVHTICB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
9
Fraction Csp3
0.81
Rotatable bonds
31
H-bond acceptors
9
H-bond donors
4
Molar refractivity
188.45
TPSA
163.65
LogP / Solubility
WLOGP
8.76
MLOGP
7.77
XLogP3
11.1
Consensus LogP
9.21
Log S (ESOL)
-7.56
Class (ESOL)
Insoluble
Log S (Ali)
-11.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.54
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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