CAS RN: 52611-75-3
Epipterosin L
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS52611-75-3
- Purity/Analytical Methods: >99.0%
52611-75-3 / 3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
Basic Information
CAS
52611-75-3
Multi CAS
Yes
Molecular Formula
C15H20O4
Molecular Weight
264.320000
Exact Mass
264.136159
InChI
InChI=1S/C15H20O4/c1-8-6-11-12(9(2)10(8)4-5-16)14(19)15(3,7-17)13(11)18/h6,13,16-18H,4-5,7H2,1-3H3/t13-,15+/m1/s1
InChIKey
OOAFRMHKOSBPID-HIFRSBDPSA-N
Physical Properties
Melting Point
134 - 135 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
71.19
TPSA
77.76
LogP / Solubility
WLOGP
1.07
MLOGP
0.95
XLogP3
1.1
Consensus LogP
1.04
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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