CAS RN: 136-16-3
OXYTHIAMINE HYDROCHLORIDE
Product Availability
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4 package records1 with current stock2 grade groups
- Product code: starshine_CAS136-16-3
- Purity/Analytical Methods: >99.0%
136-16-3 / 5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one
Basic Information
CAS
136-16-3
Multi CAS
No
Molecular Formula
C12H16N3O2S+
Molecular Weight
266.340000
Exact Mass
266.096323
SMILES
CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO
InChI
InChI=1S/C12H15N3O2S/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17/h5,7,16H,3-4,6H2,1-2H3/p+1
InChIKey
SRDGSXVLAVRBLU-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.74
TPSA
69.86
LogP / Solubility
WLOGP
0.32
MLOGP
0.29
XLogP3
0.1
Consensus LogP
0.24
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12
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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