CAS RN: 1189362-86-4
1,3-Dihydroxy-4-methoxy-10-methylacridin-9(10H)-one
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1189362-86-4
- Purity/Analytical Methods: >99.0%
1189362-86-4 / 1,3-dihydroxy-4-methoxy-10-methylacridin-9-one
RefChem:72684 | 1,3-dihydroxy-4-methoxy-10-methylacridone | 1,3-Dihydroxy-4-methoxy-10-methylacridin-9(10H)-one
Basic Information
CAS
1189362-86-4
Multi CAS
No
Molecular Formula
C15H13NO4
Molecular Weight
271.270000
Exact Mass
271.084458
SMILES
CN1C2=CC=CC=C2C(=O)C3=C1C(=C(C=C3O)O)OC
InChI
InChI=1S/C15H13NO4/c1-16-9-6-4-3-5-8(9)14(19)12-10(17)7-11(18)15(20-2)13(12)16/h3-7,17-18H,1-2H3
InChIKey
YIBYVKSDVRSLGT-UHFFFAOYSA-N
Synonyms
RefChem:72684
1,3-dihydroxy-4-methoxy-10-methylacridone
1,3-Dihydroxy-4-methoxy-10-methylacridin-9(10H)-one
1,3-dihydroxy-4-methoxy-10-methylacridin-9-one
orb1684023
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
76.58
TPSA
71.69
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
2.9
Consensus LogP
2.29
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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