CAS RN: 602-64-2
ANTHRACENE BROWN
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS602-64-2
- Purity/Analytical Methods: >99.0%
602-64-2 / 1,2,3-trihydroxyanthracene-9,10-dione
Basic Information
CAS
602-64-2
Multi CAS
No
Molecular Formula
C14H8O5
Molecular Weight
256.210000
Exact Mass
256.037173
InChI
InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H
InChIKey
AHKDJQYHVWSRLT-UHFFFAOYSA-N
Physical Properties
Physical Description
Brown solid; [Merck Index] Crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
H-bond acceptors
5
H-bond donors
3
Molar refractivity
64.74
TPSA
94.83
LogP / Solubility
WLOGP
1.58
MLOGP
1.4
XLogP3
2.4
Consensus LogP
1.79
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately 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)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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