CAS RN: 125440-91-7
Resorufin-β-D-glucuronide sodium salt
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250315 | 1mg / 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: LINR920552
125440-91-7 / sodium 3,4,5-trihydroxy-6-(7-oxophenoxazin-3-yl)oxyoxane-2-carboxylate
Basic Information
CAS
125440-91-7
Multi CAS
No
Molecular Formula
C18H14NNaO9
Molecular Weight
411.300000
Exact Mass
411.056625
SMILES
C1=CC2=C(C=C1OC3C(C(C(C(O3)C(=O)[O-])O)O)O)OC4=CC(=O)C=CC4=N2.[Na+]
InChI
InChI=1S/C18H15NO9.Na/c20-7-1-3-9-11(5-7)27-12-6-8(2-4-10(12)19-9)26-18-15(23)13(21)14(22)16(28-18)17(24)25;/h1-6,13-16,18,21-23H,(H,24,25);/q;+1/p-1
InChIKey
HOMUZGTVOQHXNU-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
14
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
3
Molar refractivity
89.22
TPSA
162.38
LogP / Solubility
WLOGP
-4.77
MLOGP
-4.17
XLogP3
-4.77
Consensus LogP
-4.57
Log S (ESOL)
0.45
Class (ESOL)
Highly soluble
Log S (Ali)
0.51
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.26
Class (SILICOS-IT)
Highly 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)
-8.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
