CAS RN: 30959-91-2
2(3H)-Furanone,dihydro-3-(phenylmethylene)-, (3E)-
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS30959-91-2
- Purity/Analytical Methods: >99.0%
30959-91-2 / 3-benzylideneoxolan-2-one
Basic Information
CAS
30959-91-2
Multi CAS
Yes
Molecular Formula
C11H10O2
Molecular Weight
174.200000
Exact Mass
174.068080
InChI
InChI=1S/C11H10O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKey
TWDMVZSYTMJVEK-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
TPSA
26.3
LogP / Solubility
WLOGP
2.02
MLOGP
1.77
XLogP3
2.2
Consensus LogP
2
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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