CAS RN: 64249-01-0

Anilofos

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  • Product code: starshine_CAS64249-01-0
  • Purity/Analytical Methods: >99.0%
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64249-01-0 / N-(4-chlorophenyl)-2-dimethoxyphosphinothioylsulfanyl-N-propan-2-ylacetamide

Standard CAS: 64249-01-0 Multi CAS: Yes

Basic Information

CAS
64249-01-0
Multi CAS
Yes
Molecular Formula
C13H19CLNO3PS2
Molecular Weight
367.900000
Exact Mass
367.023251
InChI
InChI=1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3
InChIKey
NXQDBZGWYSEGFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
94.84
TPSA
38.77

LogP / Solubility

WLOGP
4.33
MLOGP
3.83
XLogP3
3.8
Consensus LogP
3.99
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.49
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.89

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

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