CAS RN: 169939-93-9
RUBOXISTAURIN HYDROCHLORIDE
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260627 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS169939-93-9
- Purity/Analytical Methods: >99.0%
169939-93-9 / (18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione;hydrochloride
Basic Information
CAS
169939-93-9
Multi CAS
No
Molecular Formula
C28H29ClN4O3
Molecular Weight
505.000000
Exact Mass
504.192819
SMILES
CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O.Cl
InChI
InChI=1S/C28H28N4O3.ClH/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24;/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34);1H/t18-;/m0./s1
InChIKey
NYQIEYDJYFVLPO-FERBBOLQSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
144
TPSA
68.5
LogP / Solubility
WLOGP
3.94
MLOGP
3.5
XLogP3
3.94
Consensus LogP
3.79
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
Customers Also Viewed
-
-
2-(2,2,2-Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonyl chloride
- CAS RN: 169949-39-7
- Product Code: SSC-074567
-
-
FTI-277
- CAS RN: 170006-73-2
- Product Code: starshine_CAS170006-73-2
- Purity/Analytical method: >99.0%
-
1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate
- CAS RN: 170011-47-9
- Product Code: SSC-074623
-
![CAS 170011-47-9 1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/170011-47-9.gif)
