CAS RN: 6138-88-1
1-(3-Methyl-2-furanyl)-3-methyl-2-buten-1-one
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS6138-88-1
- Purity/Analytical Methods: >99.0%
6138-88-1 / 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one
Basic Information
CAS
6138-88-1
Multi CAS
No
Molecular Formula
C10H12O2
Molecular Weight
164.200000
Exact Mass
164.083730
InChI
InChI=1S/C10H12O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6H,1-3H3
InChIKey
XWFVDCOWPBJQFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.21
TPSA
30.21
LogP / Solubility
WLOGP
2.74
MLOGP
2.4
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
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)
-1.78
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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