CAS RN: 8006-87-9
SANTALUM ALBUM (SANDALWOOD) OIL
- Product code: BeautyPersonalHomeCare-12882
8006-87-9 / 2-methyl-5-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol
Basic Information
CAS
8006-87-9
Multi CAS
No
Molecular Formula
C15H24O
Molecular Weight
220.350000
Exact Mass
220.182715
InChI
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3
InChIKey
OJYKYCDSGQGTRJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.15
TPSA
20.23
LogP / Solubility
WLOGP
3.7
MLOGP
3.26
XLogP3
4
Consensus LogP
3.65
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
