CAS RN: 7460-43-7
rubiadin 1-methyl ether
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS7460-43-7
- Purity/Analytical Methods: >99.0%
7460-43-7 / 3-hydroxy-1-methoxy-2-methylanthracene-9,10-dione
Basic Information
CAS
7460-43-7
Multi CAS
Yes
Molecular Formula
C16H12O4
Molecular Weight
268.260000
Exact Mass
268.073559
InChI
InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3
InChIKey
NTBUBTCXACOEEC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.7
TPSA
63.6
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.8
Consensus LogP
2.49
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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