CAS RN: 2429-82-5
Direct Fast Brown M
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTD1470
2429-82-5 / disodium;5-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate
Basic Information
CAS
2429-82-5
Multi CAS
No
Molecular Formula
C29H19N5Na2O7S
Molecular Weight
627.500000
Exact Mass
627.080058
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)[O-])N=NC5=CC(=C(C=C5)O)C(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C29H21N5O7S.2Na/c30-19-6-1-18-13-26(42(39,40)41)27(28(36)23(18)14-19)34-32-21-9-4-17(5-10-21)16-2-7-20(8-3-16)31-33-22-11-12-25(35)24(15-22)29(37)38;;/h1-15,35-36H,30H2,(H,37,38)(H,39,40,41);;/q;2*+1/p-2
InChIKey
CXAVOCVLMJULES-UHFFFAOYSA-L
Physical Properties
Physical Description
Reddish-brown solid or dark brown powder. (NTP, 1992)
Reddish-brown or dark brown solid; [CAMEO]
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
28
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
3
Molar refractivity
150.66
TPSA
213.25
LogP / Solubility
WLOGP
-0.39
MLOGP
-0.29
XLogP3
-0.39
Consensus LogP
-0.36
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
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)
-6.83
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
