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CAS 373645-42-2 PMPA sodium salt molecular structure lightbox
CAS RN: 373645-42-2

PMPA sodium salt

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4 package records0 with current stock2 grade groups
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Batchno.20251126 10mg Out of stock Inquiry
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  • Product code: starshine_CAS373645-42-2
  • Purity/Analytical Methods: >99.0%
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373645-42-2 / tetrasodium;2-(phosphonatomethyl)pentanedioate

Standard CAS: 373645-42-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
373645-42-2
Multi CAS
Yes
Molecular Formula
C6H7NA4O7P
Molecular Weight
314.050000
Exact Mass
313.952017
InChI
InChI=1S/C6H11O7P.4Na/c7-5(8)2-1-4(6(9)10)3-14(11,12)13;;;;/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13);;;;/q;4*+1/p-4
InChIKey
LEBZXEZQTCDFBJ-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
35.21
TPSA
143.45

LogP / Solubility

WLOGP
-16.19
MLOGP
-14.23
XLogP3
-16.19
Consensus LogP
-15.54
Log S (ESOL)
8.81
Class (ESOL)
Highly soluble
Log S (Ali)
9.55
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
11.01
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)
-16.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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