CAS RN: 8006-84-6
FOENICULUM VULGARE (FENNEL) OIL
- Product code: BeautyPersonalHomeCare-5225
8006-84-6 / 1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
Basic Information
CAS
8006-84-6
Multi CAS
Yes
Molecular Formula
C30H40O3
Molecular Weight
448.600000
Exact Mass
448.297745
InChI
InChI=1S/C10H16O.2C10H12O/c1-9(2)7-4-5-10(3,6-7)8(9)11;2*1-3-4-9-5-7-10(11-2)8-6-9/h7H,4-6H2,1-3H3;3-8H,1-2H3;3,5-8H,1,4H2,2H3/b;4-3+;
InChIKey
OBHSPPLZGYJDIK-ITDJAWRYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
138.83
TPSA
35.53
LogP / Solubility
WLOGP
7.55
MLOGP
6.68
XLogP3
7.55
Consensus LogP
7.26
Log S (ESOL)
-7.32
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
Customers Also Viewed
-
-
-
-
-
-
HYDROGENATED LYSOPHOSPHATIDYLCHOLINE
- CAS RN: 9008-30-4
- Product Code: BeautyPersonalHomeCare-6167
