CAS RN: 4586-68-9
(2R,8aβ)-Decahydro-8β-hydroxy-4aα,8-dimethyl-α-methylene-2-naphthaleneacetic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260404 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS4586-68-9
- Purity/Analytical Methods: >99.0%
4586-68-9 / 2-[(4aR,8R)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
Basic Information
CAS
4586-68-9
Multi CAS
Yes
Molecular Formula
C15H24O3
Molecular Weight
252.350000
Exact Mass
252.172545
InChI
InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/t11-,12-,14-,15-/m1/s1
InChIKey
FXKCXGBBUBCRPU-QHSBEEBCSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.19
TPSA
57.53
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
3.2
Consensus LogP
2.94
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
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)
-2.14
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
3.5
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