CAS RN: 568-93-4
Acid Mordant Orange 14
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS568-93-4
- Purity/Analytical Methods: >99.0%
568-93-4 / 1,2-dihydroxy-3-nitroanthracene-9,10-dione
Basic Information
CAS
568-93-4
Multi CAS
No
Molecular Formula
C14H7NO6
Molecular Weight
285.210000
Exact Mass
285.027337
InChI
InChI=1S/C14H7NO6/c16-11-6-3-1-2-4-7(6)12(17)10-8(11)5-9(15(20)21)13(18)14(10)19/h1-5,18-19H
InChIKey
XZSUEVFAMOKROK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
69.73
TPSA
117.74
LogP / Solubility
WLOGP
1.78
MLOGP
1.58
XLogP3
3.1
Consensus LogP
2.15
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19
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
2.5
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![CAS 569-60-8 4-[(4-hydroxyphenyl)-phenyl-methylidene]cyclohexa-2,5-dien-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/569-60-8.gif)
