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CAS 554-73-4 Acid Orange 5 molecular structure lightbox
CAS RN: 554-73-4

Acid Orange 5

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3 package records2 with current stock2 grade groups
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  • Product code: ICTA0576
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554-73-4 / sodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate

Standard CAS: 554-73-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
554-73-4
Multi CAS
Yes
Molecular Formula
C18H14N3NAO3S
Molecular Weight
375.400000
Exact Mass
375.065357
InChI
InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1
InChIKey
MLVYOYVMOZFHIU-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
94.75
TPSA
93.95

LogP / Solubility

WLOGP
1.75
MLOGP
1.56
XLogP3
1.75
Consensus LogP
1.69
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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