CAS RN: 2055073-74-8
Rauvovertine C
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.20251208 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2055073-74-8
- Purity/Analytical Methods: >99.0%
2055073-74-8 / (2S,13S,15S,16R,17S,20S,21S)-17-methoxy-21-methyl-1,11,18-triazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9,18-pentaene
Basic Information
CAS
2055073-74-8
Multi CAS
No
Molecular Formula
C20H23N3O
Molecular Weight
321.400000
Exact Mass
321.184112
SMILES
C[C@H]1[C@H]2C=N[C@H]([C@@H]3[C@H]2C[C@@H]4N1[C@H]3CC5=C4NC6=CC=CC=C56)OC
InChI
InChI=1S/C20H23N3O/c1-10-14-9-21-20(24-2)18-12(14)7-17-19-13(8-16(18)23(10)17)11-5-3-4-6-15(11)22-19/h3-6,9-10,12,14,16-18,20,22H,7-8H2,1-2H3/t10-,12-,14+,16-,17-,18+,20-/m0/s1
InChIKey
ZZHBMDPVMXMCCC-UCBIGVTNSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
94.21
TPSA
40.62
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
2
Consensus LogP
2.64
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
10
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