CAS RN: 610-88-8
TENUAZONIC ACID COPPER FROM ALTERNARIA A
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6 package records6 with current stock2 grade groups
- Product code: starshine_CAS610-88-8
- Purity/Analytical Methods: >99.0%
610-88-8 / 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one
Basic Information
CAS
610-88-8
Multi CAS
Yes
Molecular Formula
C10H15NO3
Molecular Weight
197.230000
Exact Mass
197.105193
InChI
InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)
InChIKey
CEIZFXOZIQNICU-UHFFFAOYSA-N
Physical Properties
Melting Point
74 - 75.5 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.72
TPSA
66.4
LogP / Solubility
WLOGP
0.93
MLOGP
0.82
XLogP3
1.2
Consensus LogP
0.98
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- CAS RN: 611-22-3
- Product Code: starshine_CAS611-22-3
- Purity/Analytical method: >99.0%
