CAS RN: 1357476-46-0
S107 hydrochloride
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260314 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1357476-46-0
- Purity/Analytical Methods: >99.0%
1357476-46-0 / 7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride
Basic Information
CAS
1357476-46-0
Multi CAS
No
Molecular Formula
C11H16ClNOS
Molecular Weight
245.770000
Exact Mass
245.064113
SMILES
CN1CCSC2=C(C1)C=C(C=C2)OC.Cl
InChI
InChI=1S/C11H15NOS.ClH/c1-12-5-6-14-11-4-3-10(13-2)7-9(11)8-12;/h3-4,7H,5-6,8H2,1-2H3;1H
InChIKey
PKLKSAHANRLKJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.3
TPSA
12.47
LogP / Solubility
WLOGP
2.65
MLOGP
2.34
XLogP3
2.65
Consensus LogP
2.55
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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