CAS RN: 1995065-79-6
ROCK2-IN-2
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260308 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1995065-79-6
- Purity/Analytical Methods: >99.0%
1995065-79-6 / N-(1H-indazol-5-yl)-5-[3-(1,3-oxazol-2-yl)phenyl]-1,3,4-thiadiazol-2-amine
Basic Information
CAS
1995065-79-6
Multi CAS
No
Molecular Formula
C18H12N6OS
Molecular Weight
360.400000
Exact Mass
360.079330
SMILES
C1=CC(=CC(=C1)C2=NN=C(S2)NC3=CC4=C(C=C3)NN=C4)C5=NC=CO5
InChI
InChI=1S/C18H12N6OS/c1-2-11(16-19-6-7-25-16)8-12(3-1)17-23-24-18(26-17)21-14-4-5-15-13(9-14)10-20-22-15/h1-10H,(H,20,22)(H,21,24)
InChIKey
WFSHRQCWPPIEIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
25
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
100.22
TPSA
92.52
LogP / Solubility
WLOGP
4.48
MLOGP
3.96
XLogP3
3.6
Consensus LogP
4.01
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble
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)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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