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CAS 283594-90-1 SPIROMESIFEN molecular structure lightbox
CAS RN: 283594-90-1

SPIROMESIFEN

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  • Product code: starshine_CAS283594-90-1
  • Purity/Analytical Methods: >99.0%
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283594-90-1 / [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3,3-dimethylbutanoate

Standard CAS: 283594-90-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
283594-90-1
Multi CAS
No
Molecular Formula
C23H30O4
Molecular Weight
370.500000
Exact Mass
370.214409
InChI
InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3
InChIKey
GOLXNESZZPUPJE-UHFFFAOYSA-N

Physical Properties

Melting Point
98 °C
Appearance
White solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
105.03
TPSA
52.6

LogP / Solubility

WLOGP
5.17
MLOGP
4.57
XLogP3
5.1
Consensus LogP
4.95
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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