CAS RN: 68243-30-1
2-Hydroxy-3-(hydroxymethyl)anthraquinone
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS68243-30-1
- Purity/Analytical Methods: >99.0%
68243-30-1 / 2-hydroxy-3-(hydroxymethyl)anthracene-9,10-dione
Basic Information
CAS
68243-30-1
Multi CAS
Yes
Molecular Formula
C15H10O4
Molecular Weight
254.240000
Exact Mass
254.057909
InChI
InChI=1S/C15H10O4/c16-7-8-5-11-12(6-13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2
InChIKey
LMXDYBJTJGPZPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.34
TPSA
74.6
LogP / Solubility
WLOGP
1.66
MLOGP
1.47
XLogP3
2.2
Consensus LogP
1.78
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 68255-58-3 1-[4-(TRIFLUOROMETHOXY)PHENYL]-1H-PYRROLE-2,5-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/68255-58-3.gif)
