CAS RN: 142874-81-5
2,2,4,6,7-Pentamethyldihydrobenzofuran
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS142874-81-5
- Purity/Analytical Methods: >99.0%
142874-81-5 / 2,2,4,6,7-pentamethyl-3a,4-dihydro-3H-1-benzofuran
Basic Information
CAS
142874-81-5
Multi CAS
No
Molecular Formula
C13H20O
Molecular Weight
192.300000
Exact Mass
192.151415
SMILES
CC1C=C(C(=C2C1CC(O2)(C)C)C)C
InChI
InChI=1S/C13H20O/c1-8-6-9(2)11-7-13(4,5)14-12(11)10(8)3/h6,9,11H,7H2,1-5H3
InChIKey
SLROPVABSCVNOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.69
H-bond acceptors
1
Molar refractivity
58.89
TPSA
9.23
LogP / Solubility
WLOGP
3.67
MLOGP
3.23
XLogP3
2.6
Consensus LogP
3.17
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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