CAS 140678-14-4 Mangafodipir trisodium molecular structure

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CAS RN: 140678-14-4

Mangafodipir trisodium

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Product code: starshine_CAS140678-14-4
Purity/Analytical Methods: >99.0%

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140678-14-4 / trisodium;2-[2-[carboxylatomethyl-[[2-methyl-3-oxido-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[2-methyl-3-oxido-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)

Standard CAS: 140678-14-4 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

140678-14-4

Multi CAS

Molecular Formula

C22H27MnN4Na3O14P2

Molecular Weight

757.300000

Exact Mass

757.007251

SMILES

[H+].[H+].[H+].CC1=NC=C(C(=C1[O-])CN(CCN(CC2=C(C(=NC=C2COP(=O)([O-])[O-])C)[O-])CC(=O)[O-])CC(=O)[O-])COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Mn+2]

InChI

InChI=1S/C22H32N4O14P2.Mn.3Na/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32;;;;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);;;;/q;+2;3*+1/p-5

InChIKey

BENFPBJLMUIGGD-UHFFFAOYSA-I

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.45

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

125.54

TPSA

303.48

LogP / Solubility

WLOGP

-14.92

MLOGP

-13.06

XLogP3

-14.92

Consensus LogP

-14.3

Log S (ESOL)

5.79

Class (ESOL)

Highly soluble

Log S (Ali)

Class (Ali)

Highly soluble

Log S (SILICOS-IT)

5.76

Class (SILICOS-IT)

Highly soluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-17.93

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Egan

Muegge

Bioavailability score

0.17

Brenk alerts

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Irritant Health Hazard

Signal

Warning

GHS Hazard Statements

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H361d (100%): Suspected of damaging the unborn child [Warning Reproductive toxicity]

Precautionary Statement Codes

P203, P264+P265, P280, P305+P351+P338, P318, P337+P317, P405, and P501