CAS RN: 3466-15-7
Cyperotundone, Analytical reference
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: LINC889673
3466-15-7 / (1R,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one
Basic Information
CAS
3466-15-7
Multi CAS
Yes
Molecular Formula
C15H22O
Molecular Weight
218.330000
Exact Mass
218.167065
InChI
InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m1/s1
InChIKey
GIGKXOAUYMWORB-OSQNNJELSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.8
H-bond acceptors
1
Molar refractivity
65.04
TPSA
17.07
LogP / Solubility
WLOGP
3.74
MLOGP
3.29
XLogP3
3.4
Consensus LogP
3.48
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
