CAS RN: 165459-53-0
16-Hydroxy-2-oxocleroda-3,13-dien-15,16-olide
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS165459-53-0
- Purity/Analytical Methods: >99.0%
165459-53-0 / 3-[2-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
Basic Information
CAS
165459-53-0
Multi CAS
No
Molecular Formula
C20H28O4
Molecular Weight
332.400000
Exact Mass
332.198759
SMILES
CC1CCC2(C(C1(C)CCC3=CC(=O)OC3O)CC(=O)C=C2C)C
InChI
InChI=1S/C20H28O4/c1-12-5-7-20(4)13(2)9-15(21)11-16(20)19(12,3)8-6-14-10-17(22)24-18(14)23/h9-10,12,16,18,23H,5-8,11H2,1-4H3
InChIKey
UVNWQSVZIUIVBI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.7
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.9
TPSA
63.6
LogP / Solubility
WLOGP
3.55
MLOGP
3.14
XLogP3
3.1
Consensus LogP
3.26
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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