CAS RN: 32179-18-3
1,10:4,5-Diepoxy-7(11)-germacren-8-one
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS32179-18-3
- Purity/Analytical Methods: >99.0%
32179-18-3 / 1,6-dimethyl-9-propan-2-ylidene-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-one
Basic Information
CAS
32179-18-3
Multi CAS
Yes
Molecular Formula
C15H22O3
Molecular Weight
250.330000
Exact Mass
250.156895
InChI
InChI=1S/C15H22O3/c1-9(2)10-7-13-14(3,18-13)6-5-12-15(4,17-12)8-11(10)16/h12-13H,5-8H2,1-4H3
InChIKey
GTHJHHZMCSHKDZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.8
H-bond acceptors
3
Molar refractivity
68.41
TPSA
42.13
LogP / Solubility
WLOGP
2.78
MLOGP
2.45
XLogP3
2.1
Consensus LogP
2.44
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
