CAS RN: 87686-86-0
6-Hydroxyrubiadin
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS87686-86-0
- Purity/Analytical Methods: >99.0%
87686-86-0 / 1,3,6-trihydroxy-2-methylanthracene-9,10-dione
Basic Information
CAS
87686-86-0
Multi CAS
No
Molecular Formula
C15H10O5
Molecular Weight
270.240000
Exact Mass
270.052823
InChI
InChI=1S/C15H10O5/c1-6-11(17)5-10-12(13(6)18)15(20)8-3-2-7(16)4-9(8)14(10)19/h2-5,16-18H,1H3
InChIKey
JKJVBHYKKRDSPP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
H-bond acceptors
5
H-bond donors
3
Molar refractivity
69.48
TPSA
94.83
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
2.7
Consensus LogP
2.09
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
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)
-3.03
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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