CAS RN: 55814-41-0
Mepronil
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS55814-41-0
- Purity/Analytical Methods: >99.0%
55814-41-0 / 2-methyl-N-(3-propan-2-yloxyphenyl)benzamide
Basic Information
CAS
55814-41-0
Multi CAS
Yes
Molecular Formula
C17H19NO2
Molecular Weight
269.340000
Exact Mass
269.141579
InChI
InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)
InChIKey
BCTQJXQXJVLSIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
81.34
TPSA
38.33
LogP / Solubility
WLOGP
4.03
MLOGP
3.56
XLogP3
3.7
Consensus LogP
3.76
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble
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)
-1.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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