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CAS 22649-04-3 2-Acetyl-3-methyl-6-methoxynaphthalene-1,8-diol molecular structure lightbox
CAS RN: 22649-04-3

2-Acetyl-3-methyl-6-methoxynaphthalene-1,8-diol

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  • Product code: starshine_CAS22649-04-3
  • Purity/Analytical Methods: >99.0%
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22649-04-3 / 1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethanone

Standard CAS: 22649-04-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
22649-04-3
Multi CAS
No
Molecular Formula
C14H14O4
Molecular Weight
246.260000
Exact Mass
246.089209
SMILES
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O)OC
InChI
InChI=1S/C14H14O4/c1-7-4-9-5-10(18-3)6-11(16)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3
InChIKey
BIJOPUWEMBBDEG-UHFFFAOYSA-N

Physical Properties

Melting Point
214 - 215 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.57
TPSA
66.76

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
3
Consensus LogP
2.74
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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