CAS RN: 218137-86-1
3-CARBOXY-4-OCTYL-2-METHYLENEBUTYROLACTONE
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7 package records6 with current stock2 grade groups
- Product code: starshine_CAS218137-86-1
- Purity/Analytical Methods: >99.0%
218137-86-1 / 4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
Basic Information
CAS
218137-86-1
Multi CAS
No
Molecular Formula
C14H22O4
Molecular Weight
254.320000
Exact Mass
254.151809
SMILES
CCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O
InChI
InChI=1S/C14H22O4/c1-3-4-5-6-7-8-9-11-12(13(15)16)10(2)14(17)18-11/h11-12H,2-9H2,1H3,(H,15,16)
InChIKey
VCWLZDVWHQVAJU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.71
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.14
TPSA
63.6
LogP / Solubility
WLOGP
2.92
MLOGP
2.58
XLogP3
4
Consensus LogP
3.17
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly 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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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