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CAS 70342-29-9 1-Propanone, 1-(6-methoxy-1,3-benzodioxol-5-yl)- molecular structure lightbox
CAS RN: 70342-29-9

1-Propanone, 1-(6-methoxy-1,3-benzodioxol-5-yl)-

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  • Product code: starshine_CAS70342-29-9
  • Purity/Analytical Methods: >99.0%
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70342-29-9 / 1-(6-methoxy-1,3-benzodioxol-5-yl)propan-1-one

Standard CAS: 70342-29-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
70342-29-9
Multi CAS
Yes
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
InChI
InChI=1S/C11H12O4/c1-3-8(12)7-4-10-11(15-6-14-10)5-9(7)13-2/h4-5H,3,6H2,1-2H3
InChIKey
XPHIRVUYIBXETG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
53.74
TPSA
44.76

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
1.9
Consensus LogP
1.9
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

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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