CAS RN: 1216678-68-0
Mirtazapine-D3
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: starshine_CAS1216678-68-0
- Purity/Analytical Methods: >99.0%
1216678-68-0 / 5-(trideuteriomethyl)-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
Basic Information
CAS
1216678-68-0
Multi CAS
No
Molecular Formula
C17H19N3
Molecular Weight
268.370000
Exact Mass
268.176728
SMILES
[2H]C([2H])([2H])N1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
InChI
InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3/i1D3
InChIKey
RONZAEMNMFQXRA-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.35
H-bond acceptors
3
Molar refractivity
81.07
TPSA
19.37
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
3.3
Consensus LogP
2.66
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
LANSOPRAZOLE SULFIDE-D4
- CAS RN: 1216682-38-0
- Product Code: starshine_CAS1216682-38-0
- Purity/Analytical method: >99.0%
-
6-(4-Methylpiperazin-1-yl)picolinaldehyde
- CAS RN: 1216691-10-9
- Product Code: starshine_CAS1216691-10-9
- Purity/Analytical method: >99.0%
-
-
7-chloro-1-Methyl-1H-indazole
- CAS RN: 1216697-27-6
- Product Code: starshine_CAS1216697-27-6
- Purity/Analytical method: >99.0%
-
-
5-[2-ethoxy-5-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one
- CAS RN: 1216711-61-3
- Product Code: starshine_CAS1216711-61-3
- Purity/Analytical method: >99.0%
![CAS 1216703-05-7 6-Iodoimidazo[1,2-b]pyridazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1216703-05-7.gif)
![CAS 1216711-61-3 5-[2-ethoxy-5-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1216711-61-3.gif)