CAS RN: 301338-95-4
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260525 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS301338-95-4
- Purity/Analytical Methods: >99.0%
301338-95-4 / [5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
Basic Information
CAS
301338-95-4
Multi CAS
No
Molecular Formula
C16H15CL2NOS
Molecular Weight
340.300000
Exact Mass
339.025141
InChI
InChI=1S/C16H15Cl2NOS/c17-12-5-4-11(10-13(12)18)14-6-7-15(20-14)16(21)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2
InChIKey
SFXIAQRTVLSMEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
91.29
TPSA
16.38
LogP / Solubility
WLOGP
5.41
MLOGP
4.78
XLogP3
5.1
Consensus LogP
5.1
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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