CAS RN: 62006-39-7
3-N-butyl-4,5-dihydrophthalide
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS62006-39-7
- Purity/Analytical Methods: >99.0%
62006-39-7 / 3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
Basic Information
CAS
62006-39-7
Multi CAS
Yes
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
InChI
InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3
InChIKey
ZPIKVDODKLJKIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
54.81
TPSA
26.3
LogP / Solubility
WLOGP
2.75
MLOGP
2.42
XLogP3
2.7
Consensus LogP
2.62
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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