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CAS 107259-49-4 atalafoline molecular structure lightbox
CAS RN: 107259-49-4

atalafoline

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  • Product code: starshine_CAS107259-49-4
  • Purity/Analytical Methods: >99.0%
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107259-49-4 / 1,3-dihydroxy-2,5,6-trimethoxy-10-methylacridin-9-one

Atalafoline | 1,3-dihydroxy-2,5,6-trimethoxy-10-methylacridin-9-one | N-Methyl-1,3-dihydroxy-2,5,6-trimethoxyacridine-9-one

Standard CAS: 107259-49-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
107259-49-4
Multi CAS
No
Molecular Formula
C17H17NO6
Molecular Weight
331.320000
Exact Mass
331.105587
SMILES
CN1C2=CC(=C(C(=C2C(=O)C3=C1C(=C(C=C3)OC)OC)O)OC)O
InChI
InChI=1S/C17H17NO6/c1-18-9-7-10(19)16(23-3)15(21)12(9)14(20)8-5-6-11(22-2)17(24-4)13(8)18/h5-7,19,21H,1-4H3
InChIKey
SMZNQRJKSRSJJH-UHFFFAOYSA-N
Synonyms
Atalafoline 1,3-dihydroxy-2,5,6-trimethoxy-10-methylacridin-9-one N-Methyl-1,3-dihydroxy-2,5,6-trimethoxyacridine-9-one DTXSID00147984 9(10H)-Acridinone, 1,3-dihydroxy-2,5,6-trimethoxy-10-methyl-

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
89.68
TPSA
90.15

LogP / Solubility

WLOGP
2.13
MLOGP
1.89
XLogP3
2.9
Consensus LogP
2.31
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-3.23

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
2.5

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