CAS RN: 644967-44-2
Rubianthraquinone
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS644967-44-2
- Purity/Analytical Methods: >99.0%
644967-44-2 / 3,6-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
Basic Information
CAS
644967-44-2
Multi CAS
No
Molecular Formula
C16H12O5
Molecular Weight
284.260000
Exact Mass
284.068473
InChI
InChI=1S/C16H12O5/c1-7-12(18)6-11-13(16(7)21-2)15(20)9-4-3-8(17)5-10(9)14(11)19/h3-6,17-18H,1-2H3
InChIKey
FDRWSVGPMGRFGX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
74.37
TPSA
83.83
LogP / Solubility
WLOGP
2.19
MLOGP
1.94
XLogP3
2.5
Consensus LogP
2.21
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
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
2.5
Customers Also Viewed
-
tert-butyl 3-hydroxy-3-(trifluoroMethyl)pyrrolidine-1-carboxylate
- CAS RN: 644970-36-5
- Product Code: SSC-174218
-
(S)-methyl 2-(4-hydroxy-4-methylisoxazolidine-2-carbonyl)benzoate
- CAS RN: 644970-78-5
- Product Code: starshine_CAS644970-78-5
- Purity/Analytical method: >99.0%
-
-
(R)-4-methylisoxazolidin-4-ol hydrochloride
- CAS RN: 644970-85-4
- Product Code: starshine_CAS644970-85-4
- Purity/Analytical method: >99.0%
-
-
