CAS RN: 112515-37-4
Neolinine
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.20251223 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS112515-37-4
- Purity/Analytical Methods: >99.0%
112515-37-4 / 11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
Neolinine | 11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol | 11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-4,8,16-triol
Basic Information
CAS
112515-37-4
Multi CAS
Yes
Molecular Formula
C23H37NO6
Molecular Weight
423.500000
Exact Mass
423.262088
SMILES
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)CO
InChI
InChI=1S/C23H37NO6/c1-4-24-9-21(10-25)6-5-14(26)23-12-7-11-13(29-2)8-22(28,15(12)17(11)27)16(20(23)24)18(30-3)19(21)23/h11-20,25-28H,4-10H2,1-3H3
InChIKey
RQCXQGUVPFYJCE-UHFFFAOYSA-N
Synonyms
Neolinine
11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-4,8,16-triol
RefChem:165274
MEA51537
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
107.46
TPSA
102.62
LogP / Solubility
WLOGP
-0.15
MLOGP
-0.11
XLogP3
-0.6
Consensus LogP
-0.29
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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