CAS RN: 1158845-78-3
N1-MethoxyMethyl picrinine
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.20250630 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1158845-78-3
- Purity/Analytical Methods: >99.0%
1158845-78-3 / methyl (1R,9R,11S,14E,15R,17S,19R)-14-ethylidene-2-(methoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
N1-Methoxymethyl picrinine | orb1682049
Basic Information
CAS
1158845-78-3
Multi CAS
Yes
Molecular Formula
C22H26N2O4
Molecular Weight
382.500000
Exact Mass
382.189257
SMILES
C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@]45[C@@]3(N(C6=CC=CC=C64)COC)O[C@H]2C5)C(=O)OC
InChI
InChI=1S/C22H26N2O4/c1-4-13-11-23-17-9-14(13)19(20(25)27-3)21-10-18(23)28-22(17,21)24(12-26-2)16-8-6-5-7-15(16)21/h4-8,14,17-19H,9-12H2,1-3H3/b13-4-/t14?,17-,18-,19?,21-,22-/m0/s1
InChIKey
FGSDKFHHOWCXOD-FMYXALOKSA-N
Synonyms
N1-Methoxymethyl picrinine
orb1682049
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
102.56
TPSA
51.24
LogP / Solubility
WLOGP
2.24
MLOGP
2
XLogP3
2.2
Consensus LogP
2.15
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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