CAS RN: 3884-31-9
4-Phenyl-2(3H)-thiazolone
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS3884-31-9
- Purity/Analytical Methods: >99.0%
3884-31-9 / 4-phenyl-3H-1,3-thiazol-2-one
Basic Information
CAS
3884-31-9
Multi CAS
Yes
Molecular Formula
C9H7NOS
Molecular Weight
177.220000
Exact Mass
177.024835
InChI
InChI=1S/C9H7NOS/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
InChIKey
UXIWLHNMLDJWMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.38
TPSA
32.86
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
1.9
Consensus LogP
1.95
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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