CAS RN: 299953-00-7
Mirin
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS299953-00-7
- Purity/Analytical Methods: >99.0%
299953-00-7 / 2-amino-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
Basic Information
CAS
299953-00-7
Multi CAS
Yes
Molecular Formula
C10H8N2O2S
Molecular Weight
220.250000
Exact Mass
220.030649
InChI
InChI=1S/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)
InChIKey
YBHQCJILTOVLHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.3
TPSA
75.68
LogP / Solubility
WLOGP
1.32
MLOGP
1.17
XLogP3
1.5
Consensus LogP
1.33
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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