CAS RN: 10383-63-8
Anthraquinone, 1,3-dihydroxy-2-methoxy-
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS10383-63-8
- Purity/Analytical Methods: >99.0%
10383-63-8 / 1,3-dihydroxy-2-methoxyanthracene-9,10-dione
1,3-dihydroxy-2-methoxyanthracene-9,10-dione | anthragallol 2-methyl ether | RefChem:1077040
Basic Information
CAS
10383-63-8
Multi CAS
No
Molecular Formula
C15H10O5
Molecular Weight
270.240000
Exact Mass
270.052823
SMILES
COC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
InChI
InChI=1S/C15H10O5/c1-20-15-10(16)6-9-11(14(15)19)13(18)8-5-3-2-4-7(8)12(9)17/h2-6,16,19H,1H3
InChIKey
JHNIAAKMKICMPB-UHFFFAOYSA-N
Synonyms
1,3-dihydroxy-2-methoxyanthracene-9,10-dione
anthragallol 2-methyl ether
RefChem:1077040
Anthraquinone, 1,3-dihydroxy-2-methoxy-
1,3-dihydroxy-2-methoxy-anthraquinone
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
69.63
TPSA
83.83
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
2.7
Consensus LogP
2.08
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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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