CAS RN: 81-41-4
1,4-DIAMINO-2,3-DICYANO-9,10-ANTHRAQUINONE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS81-41-4
- Purity/Analytical Methods: >99.0%
81-41-4 / 1,4-diamino-9,10-dioxoanthracene-2,3-dicarbonitrile
Basic Information
CAS
81-41-4
Multi CAS
Yes
Molecular Formula
C16H8N4O2
Molecular Weight
288.260000
Exact Mass
288.064726
InChI
InChI=1S/C16H8N4O2/c17-5-9-10(6-18)14(20)12-11(13(9)19)15(21)7-3-1-2-4-8(7)16(12)22/h1-4H,19-20H2
InChIKey
QUZJFTXRXJQLBH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
H-bond acceptors
6
H-bond donors
2
Molar refractivity
78
TPSA
133.76
LogP / Solubility
WLOGP
1.37
MLOGP
1.22
XLogP3
2
Consensus LogP
1.53
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
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)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 82-16-6 1,8-bis[(4-methylphenyl)amino]anthraquinone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/82-16-6.gif)
