CAS RN: 2586-60-9
Direct Violet 1
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2 package records2 with current stock1 grade group
- Product code: ICTC0551
2586-60-9 / disodium;6-amino-5-[[4-[4-[(2-amino-8-hydroxy-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonate
Basic Information
CAS
2586-60-9
Multi CAS
No
Molecular Formula
C32H22N6Na2O8S2
Molecular Weight
728.700000
Exact Mass
728.073593
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC4=C(C=CC(=C43)O)S(=O)(=O)[O-])N)N=NC5=C(C=CC6=C(C=CC(=C65)O)S(=O)(=O)[O-])N.[Na+].[Na+]
InChI
InChI=1S/C32H24N6O8S2.2Na/c33-25-11-5-19-13-23(47(41,42)43)15-27(39)29(19)31(25)37-35-21-7-1-17(2-8-21)18-3-9-22(10-4-18)36-38-32-26(34)12-6-20-14-24(48(44,45)46)16-28(40)30(20)32;;/h1-16,39-40H,33-34H2,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2
InChIKey
VDRKHPFIMDTBNX-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
32
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
4
Molar refractivity
176.21
TPSA
256.34
LogP / Solubility
WLOGP
0.88
MLOGP
0.84
XLogP3
0.88
Consensus LogP
0.87
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly 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)
-6.54
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
