CAS RN: 173352-39-1
Afobazole (hydrochloride)
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260411 | 5mg / 25mg / 100mg / 250mg | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS173352-39-1
- Purity/Analytical Methods: >99.0%
173352-39-1 / 4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine;hydrochloride
Basic Information
CAS
173352-39-1
Multi CAS
No
Molecular Formula
C15H22ClN3O2S
Molecular Weight
343.900000
Exact Mass
343.112126
SMILES
CCOC1=CC2=C(C=C1)N=C(N2)SCCN3CCOCC3.Cl
InChI
InChI=1S/C15H21N3O2S.ClH/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18;/h3-4,11H,2,5-10H2,1H3,(H,16,17);1H
InChIKey
MYSRFAUFQZYTOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
92.49
TPSA
50.38
LogP / Solubility
WLOGP
2.81
MLOGP
2.49
XLogP3
2.81
Consensus LogP
2.7
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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