CAS RN: 13860-66-7
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- Product code: starshine_CAS13860-66-7
- Purity/Analytical Methods: >99.0%
13860-66-7 / 2-[3-[(2-amino-6-methyl-3-pyridinyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
Basic Information
CAS
13860-66-7
Multi CAS
No
Molecular Formula
C13H19Cl2N3OS
Molecular Weight
336.300000
Exact Mass
335.062589
SMILES
CC1=NC(=C(C=C1)C[N+]2=CSC(=C2C)CCO)N.Cl.[Cl-]
InChI
InChI=1S/C13H18N3OS.2ClH/c1-9-3-4-11(13(14)15-9)7-16-8-18-12(5-6-17)10(16)2;;/h3-4,8,17H,5-7H2,1-2H3,(H2,14,15);2*1H/q+1;;/p-1
InChIKey
ZLGKCAQWOASSTP-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
79.78
TPSA
63.02
LogP / Solubility
WLOGP
-1.36
MLOGP
-1.18
XLogP3
-1.36
Consensus LogP
-1.3
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.74
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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