CAS RN: 78916-55-9
DeacetylniMbinene
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.20260215 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS78916-55-9
- Purity/Analytical Methods: >99.0%
78916-55-9 / N-[(5-chloro-2-pyridinyl)carbamothioyl]thiophene-2-carboxamide
Basic Information
CAS
78916-55-9
Multi CAS
Yes
Molecular Formula
C11H8CLN3OS2
Molecular Weight
297.800000
Exact Mass
296.979732
InChI
InChI=1S/C11H8ClN3OS2/c12-7-3-4-9(13-6-7)14-11(17)15-10(16)8-2-1-5-18-8/h1-6H,(H2,13,14,15,16,17)
InChIKey
UTQNZQXREZQZIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.25
TPSA
54.02
LogP / Solubility
WLOGP
2.92
MLOGP
2.58
XLogP3
3.4
Consensus LogP
2.97
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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