CAS RN: 52749-23-2
Acid Orange 17
Product Availability
Available package options are listed below.
2 package records2 with current stock
- Product code: ICTB0778
52749-23-2 / sodium 1-[(3,5-dimethylphenyl)diazenyl]-6-sulfonaphthalen-2-olate
Basic Information
CAS
52749-23-2
Multi CAS
Yes
Molecular Formula
C18H15N2NAO4S
Molecular Weight
378.400000
Exact Mass
378.065022
InChI
InChI=1S/C18H16N2O4S.Na/c1-11-7-12(2)9-14(8-11)19-20-18-16-5-4-15(25(22,23)24)10-13(16)3-6-17(18)21;/h3-10,21H,1-2H3,(H,22,23,24);/q;+1/p-1
InChIKey
QTNPMIVHCISUCN-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
93.3
TPSA
102.15
LogP / Solubility
WLOGP
1.2
MLOGP
1.07
XLogP3
1.2
Consensus LogP
1.16
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.18
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
