CAS RN: 799268-47-6
oMega(7-nitro-2-1,3-benzoxadiazol-4-yl)(2S,3R,4E)-2-aMinooctadec-4-ene-1,3-diol
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.20251104 | 50μg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS799268-47-6
- Purity/Analytical Methods: >99.0%
799268-47-6 / (E,2S,3R)-2-amino-17-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]heptadec-4-ene-1,3-diol
Basic Information
CAS
799268-47-6
Multi CAS
Yes
Molecular Formula
C23H37N5O5
Molecular Weight
463.600000
Exact Mass
463.279469
InChI
InChI=1S/C23H37N5O5/c24-18(17-29)21(30)13-11-9-7-5-3-1-2-4-6-8-10-12-16-25-19-14-15-20(28(31)32)23-22(19)26-33-27-23/h11,13-15,18,21,25,29-30H,1-10,12,16-17,24H2/b13-11+/t18-,21+/m0/s1
InChIKey
DVGZMXZIILUHNE-HMRHETDYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
9
Fraction Csp3
0.65
Rotatable bonds
18
H-bond acceptors
9
H-bond donors
4
Molar refractivity
127.94
TPSA
160.57
LogP / Solubility
WLOGP
4.07
MLOGP
3.61
XLogP3
4.6
Consensus LogP
4.09
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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