CAS RN: 201410-53-9
R 115866
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251203 | 2mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS201410-53-9
- Purity/Analytical Methods: >99.0%
201410-53-9 / N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-1,3-benzothiazol-2-amine
Basic Information
CAS
201410-53-9
Multi CAS
No
Molecular Formula
C21H23N5S
Molecular Weight
377.500000
Exact Mass
377.167417
SMILES
CCC(CC)C(C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4
InChI
InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
InChIKey
SNFYYXUGUBUECJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
20
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
111.58
TPSA
55.63
LogP / Solubility
WLOGP
5.66
MLOGP
5
XLogP3
6
Consensus LogP
5.55
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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