CAS RN: 206449-93-6
rac Lafutidine
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.20260323 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS206449-93-6
- Purity/Analytical Methods: >99.0%
206449-93-6 / 2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
Basic Information
CAS
206449-93-6
Multi CAS
No
Molecular Formula
C22H29N3O4S
Molecular Weight
431.600000
Exact Mass
431.187878
SMILES
C1CCN(CC1)CC2=CC(=NC=C2)OC/C=C\CNC(=O)CS(=O)CC3=CC=CO3
InChI
InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-
InChIKey
KMZQAVXSMUKBPD-DJWKRKHSSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
11
Fraction Csp3
0.45
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
116.43
TPSA
84.67
LogP / Solubility
WLOGP
2.66
MLOGP
2.37
XLogP3
1.4
Consensus LogP
2.14
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble
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
Yes
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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