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CAS 34293-09-9 5,6-DiMethoxy-2-isopropenylbenzofuran molecular structure lightbox
CAS RN: 34293-09-9

5,6-DiMethoxy-2-isopropenylbenzofuran

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  • Product code: starshine_CAS34293-09-9
  • Purity/Analytical Methods: >99.0%
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34293-09-9 / 5,6-dimethoxy-2-prop-1-en-2-yl-1-benzofuran

Standard CAS: 34293-09-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
34293-09-9
Multi CAS
No
Molecular Formula
C13H14O3
Molecular Weight
218.250000
Exact Mass
218.094294
InChI
InChI=1S/C13H14O3/c1-8(2)10-5-9-6-12(14-3)13(15-4)7-11(9)16-10/h5-7H,1H2,2-4H3
InChIKey
QKZBZZKLSFFYAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
64.03
TPSA
31.6

LogP / Solubility

WLOGP
3.48
MLOGP
3.07
XLogP3
3.7
Consensus LogP
3.42
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly 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)
-1.58

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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