CAS RN: 33089-61-1
Amitraz
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6 package records6 with current stock3 grade groups
- Product code: ICTA2608
- Purity/Analytical Methods: >97.0%(GC)(T)
33089-61-1 / N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide
Basic Information
CAS
33089-61-1
Multi CAS
Yes
Molecular Formula
C19H23N3
Molecular Weight
293.400000
Exact Mass
293.189198
InChI
InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
InChIKey
QXAITBQSYVNQDR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
95.9
TPSA
27.96
LogP / Solubility
WLOGP
4.87
MLOGP
4.3
XLogP3
5.5
Consensus LogP
4.89
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
