CAS RN: 72912-01-7
N,N’-DICARBOXYMETHYLDIAZA-18-CROWN-6, 99+%
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251129 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS72912-01-7
- Purity/Analytical Methods: >99.0%
72912-01-7 / 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetic acid
Basic Information
CAS
72912-01-7
Multi CAS
No
Molecular Formula
C16H30N2O8
Molecular Weight
378.420000
Exact Mass
378.200216
InChI
InChI=1S/C16H30N2O8/c19-15(20)13-17-1-5-23-9-10-25-7-3-18(14-16(21)22)4-8-26-12-11-24-6-2-17/h1-14H2,(H,19,20)(H,21,22)
InChIKey
NCKZZTXKSYMGTD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
91.43
TPSA
118
LogP / Solubility
WLOGP
-1.16
MLOGP
-1
XLogP3
-5.9
Consensus LogP
-2.69
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
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)
-5.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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