CAS RN: 1255206-69-9
5-ethenyl-4-methyl-2-benzofuran-1(3H)-one
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS1255206-69-9
- Purity/Analytical Methods: >99.0%
1255206-69-9 / 5-ethenyl-4-methyl-3H-2-benzofuran-1-one
Basic Information
CAS
1255206-69-9
Multi CAS
No
Molecular Formula
C11H10O2
Molecular Weight
174.200000
Exact Mass
174.068080
SMILES
CC1=C(C=CC2=C1COC2=O)C=C
InChI
InChI=1S/C11H10O2/c1-3-8-4-5-9-10(7(8)2)6-13-11(9)12/h3-5H,1,6H2,2H3
InChIKey
PYFRWRLVRDXGPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.39
TPSA
26.3
LogP / Solubility
WLOGP
2.31
MLOGP
2.03
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately 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)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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