CAS RN: 54406-48-3
Empenthrin
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS54406-48-3
- Purity/Analytical Methods: >99.0%
54406-48-3 / 4-methylhept-4-en-1-yn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Basic Information
CAS
54406-48-3
Multi CAS
Yes
Molecular Formula
C18H26O2
Molecular Weight
274.400000
Exact Mass
274.193280
InChI
InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+
InChIKey
YUGWDVYLFSETPE-JLHYYAGUSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.61
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
82.95
TPSA
26.3
LogP / Solubility
WLOGP
4.13
MLOGP
3.64
XLogP3
5
Consensus LogP
4.26
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46
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
3
