CAS RN: 81-61-8
Quinalizarin
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: LINQ923156
81-61-8 / 1,2,5,8-tetrahydroxyanthracene-9,10-dione
Basic Information
CAS
81-61-8
Multi CAS
No
Molecular Formula
C14H8O6
Molecular Weight
272.210000
Exact Mass
272.032088
InChI
InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
InChIKey
VBHKTXLEJZIDJF-UHFFFAOYSA-N
Physical Properties
Physical Description
Red solid with a green metallic luster; [Merck Index] Red-brown powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
H-bond acceptors
6
H-bond donors
4
Molar refractivity
66.41
TPSA
115.06
LogP / Solubility
WLOGP
1.28
MLOGP
1.14
XLogP3
2.5
Consensus LogP
1.64
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately 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)
-3.47
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
Yes
Synthetic Accessibility
1.5
