CAS RN: 67639-40-1
1,3-Thiazinane-4-carboxylic acid hydrochloride
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS67639-40-1
- Purity/Analytical Methods: >99.0%
67639-40-1 / 1,3-thiazinane-4-carboxylic acid;hydrochloride
Basic Information
CAS
67639-40-1
Multi CAS
No
Molecular Formula
C5H10CLNO2S
Molecular Weight
183.660000
Exact Mass
183.012077
InChI
InChI=1S/C5H9NO2S.ClH/c7-5(8)4-1-2-9-3-6-4;/h4,6H,1-3H2,(H,7,8);1H
InChIKey
PFKJMCMPMIGQRT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.75
TPSA
49.33
LogP / Solubility
WLOGP
0.55
MLOGP
0.48
XLogP3
0.55
Consensus LogP
0.53
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
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)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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