CAS RN: 5850-63-5
Pontacyl Violet 6R
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250227 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTP0593
5850-63-5 / disodium;2-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalene-1,8-diolate
Basic Information
CAS
5850-63-5
Multi CAS
Yes
Molecular Formula
C20H12N2NA2O8S2
Molecular Weight
518.400000
Exact Mass
517.983046
InChI
InChI=1S/C20H14N2O8S2.2Na/c23-16-10-13(31(25,26)27)8-12-9-17(32(28,29)30)19(20(24)18(12)16)22-21-15-7-3-5-11-4-1-2-6-14(11)15;;/h1-10,23-24H,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKey
UKAUHDJTJXBRST-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
20
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
110.59
TPSA
179.58
LogP / Solubility
WLOGP
-2.94
MLOGP
-2.55
XLogP3
-2.94
Consensus LogP
-2.81
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.07
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)
-7.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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