CAS RN: 116539-60-7
(R)-Duloxetine
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.20250506 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINR928022
116539-60-7 / (3R)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
(R)-duloxetine | Duloxetine, (R)- | Duloxetine impurity A
Basic Information
CAS
116539-60-7
Multi CAS
Yes
Molecular Formula
C18H19NOS
Molecular Weight
297.400000
Exact Mass
297.118735
SMILES
CNCC[C@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1
InChIKey
ZEUITGRIYCTCEM-QGZVFWFLSA-N
Synonyms
(R)-duloxetine
Duloxetine, (R)-
Duloxetine impurity A
UNII-TK9VOT90JQ
TK9VOT90JQ
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.18
TPSA
21.26
LogP / Solubility
WLOGP
4.63
MLOGP
4.09
XLogP3
4.3
Consensus LogP
4.34
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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