CAS RN: 62758-12-7
Ethyl Orange
Product Availability
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6 package records3 with current stock3 grade groups
- Product code: ICTE0155
62758-12-7 / sodium 4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate
Basic Information
CAS
62758-12-7
Multi CAS
Yes
Molecular Formula
C16H18N3NAO3S
Molecular Weight
355.400000
Exact Mass
355.096657
InChI
InChI=1S/C16H19N3O3S.Na/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22;/h5-12H,3-4H2,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKey
YZORUOZKRBVLEG-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
88.58
TPSA
85.16
LogP / Solubility
WLOGP
0.86
MLOGP
0.77
XLogP3
0.86
Consensus LogP
0.83
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.28
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
