CAS RN: 67129-08-2

Metazachlor

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  • Product code: starshine_CAS67129-08-2
  • Purity/Analytical Methods: >99.0%
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67129-08-2 / 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide

Standard CAS: 67129-08-2 Multi CAS: No

Basic Information

CAS
67129-08-2
Multi CAS
No
Molecular Formula
C14H16CLN3O
Molecular Weight
277.750000
Exact Mass
277.098190
InChI
InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
InChIKey
STEPQTYSZVCJPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
76.35
TPSA
38.13

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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