CAS RN: 1217860-44-0
LROQBKNDGTWXET-YOZHCDLYSA-N
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.20250920 | 1mg / 10mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1217860-44-0
- Purity/Analytical Methods: >99.0%
1217860-44-0 / (1S,12S,14R)-4-methyl-4-oxido-9-(trideuteriomethoxy)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
Basic Information
CAS
1217860-44-0
Multi CAS
No
Molecular Formula
C17H21NO4
Molecular Weight
306.370000
Exact Mass
306.165888
SMILES
[2H]C([2H])([2H])OC1=C2C3=C(C[N+](CC[C@]34C=C[C@@H](C[C@@H]4O2)O)(C)[O-])C=C1
InChI
InChI=1S/C17H21NO4/c1-18(20)8-7-17-6-5-12(19)9-14(17)22-16-13(21-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-,18?/m0/s1/i2D3
InChIKey
LROQBKNDGTWXET-YOZHCDLYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.59
TPSA
61.75
LogP / Solubility
WLOGP
1.86
MLOGP
1.65
XLogP3
1.3
Consensus LogP
1.6
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6
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