CAS RN: 4666-84-6
(1R,8aα)-1,4aβ-Dimethyl-7β-(1-hydroxy-1-methylethyl)decalin-1α-ol
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS4666-84-6
- Purity/Analytical Methods: >99.0%
4666-84-6 / (1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
Basic Information
CAS
4666-84-6
Multi CAS
Yes
Molecular Formula
C15H28O2
Molecular Weight
240.380000
Exact Mass
240.208930
InChI
InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1
InChIKey
LKKDASYGWYYFIK-QHSBEEBCSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.71
TPSA
40.46
LogP / Solubility
WLOGP
3.11
MLOGP
2.75
XLogP3
3
Consensus LogP
2.95
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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