CAS RN: 1356933-74-8

N-Acetyl Glufosinate-d3 DisodiuM Salt

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  • Product code: starshine_CAS1356933-74-8
  • Purity/Analytical Methods: >99.0%
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1356933-74-8 / disodium;4-[methyl(oxido)phosphoryl]-2-[(2,2,2-trideuterioacetyl)amino]butanoate

Standard CAS: 1356933-74-8 Multi CAS: No

Basic Information

CAS
1356933-74-8
Multi CAS
No
Molecular Formula
C7H12NNa2O5P
Molecular Weight
270.150000
Exact Mass
270.043678
SMILES
[2H]C([2H])([2H])C(=O)NC(CCP(=O)(C)[O-])C(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C7H14NO5P.2Na/c1-5(9)8-6(7(10)11)3-4-14(2,12)13;;/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13);;/q;2*+1/p-2/i1D3;;
InChIKey
MXZGHOPHLLPFJZ-GXXYEPOPSA-L

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
45.63
TPSA
109.36

LogP / Solubility

WLOGP
-8.09
MLOGP
-7.11
XLogP3
-8.09
Consensus LogP
-7.76
Log S (ESOL)
3.93
Class (ESOL)
Highly soluble
Log S (Ali)
4.09
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.72
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-10.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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