CAS RN: 84692-91-1
Arglabin
Product Availability
Choose a grade to view its available package options.
10 package records7 with current stock4 grade groups
- Product code: ICTA3449
- Purity/Analytical Methods: >98.0%(HPLC)
84692-91-1 / 3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
Basic Information
CAS
84692-91-1
Multi CAS
Yes
Molecular Formula
C15H18O3
Molecular Weight
246.300000
Exact Mass
246.125594
InChI
InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3
InChIKey
UVJYAKBJSGRTHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.67
H-bond acceptors
3
Molar refractivity
65.83
TPSA
38.83
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
1.7
Consensus LogP
2.05
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.54
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
5.5
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