CAS RN: 480-22-8
1,8,9-TRIHYDROXYANTHRACENE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS480-22-8
- Purity/Analytical Methods: >99.0%
480-22-8 / anthracene-1,8,9-triol
Basic Information
CAS
480-22-8
Multi CAS
Yes
Molecular Formula
C14H10O3
Molecular Weight
226.230000
Exact Mass
226.062994
InChI
InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H
InChIKey
YUTJCNNFTOIOGT-UHFFFAOYSA-N
Physical Properties
Melting Point
349 to 358 °F (NTP, 1992)
Physical Description
1,8,9-trihydroxyanthracene appears as odorless yellow leaflets or needles; yellow powder. Tasteless. Filtrate from water suspension is neutral to litmus. When exposed to air, alkaline solutions turn red and lose their fluorescence. (NTP, 1992)
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
14
H-bond acceptors
3
H-bond donors
3
Molar refractivity
66.45
TPSA
60.69
LogP / Solubility
WLOGP
3.11
MLOGP
2.74
XLogP3
3.9
Consensus LogP
3.25
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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