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CAS 1258-71-5 ([4,6-BIS-(BIS-CARBOXYMETHYL-AMINO)-[1,3,5]TRIAZIN-2-YL]-CARBOXYMETHYL-AMINO)-ACETIC ACID molecular structure lightbox
CAS RN: 1258-71-5

([4,6-BIS-(BIS-CARBOXYMETHYL-AMINO)-[1,3,5]TRIAZIN-2-YL]-CARBOXYMETHYL-AMINO)-ACETIC ACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250221 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1258-71-5
  • Purity/Analytical Methods: >99.0%
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1258-71-5 / 2-[[4,6-bis[bis(carboxymethyl)amino]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid

Standard CAS: 1258-71-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1258-71-5
Multi CAS
No
Molecular Formula
C15H18N6O12
Molecular Weight
474.340000
Exact Mass
474.098270
SMILES
C(C(=O)O)N(CC(=O)O)C1=NC(=NC(=N1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C15H18N6O12/c22-7(23)1-19(2-8(24)25)13-16-14(20(3-9(26)27)4-10(28)29)18-15(17-13)21(5-11(30)31)6-12(32)33/h1-6H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKey
DJHGZIHTRHTINN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
15
H-bond acceptors
12
H-bond donors
6
Molar refractivity
102.28
TPSA
272.19

LogP / Solubility

WLOGP
-3.2
MLOGP
-2.78
XLogP3
-1.1
Consensus LogP
-2.36
Log S (ESOL)
0.09
Class (ESOL)
Highly soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.89

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
2.5

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