CAS RN: 159853-36-8
4′-O-Methylirenolone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS159853-36-8
- Purity/Analytical Methods: >99.0%
159853-36-8 / 2-hydroxy-4-(4-methoxyphenyl)phenalen-1-one
Basic Information
CAS
159853-36-8
Multi CAS
No
Molecular Formula
C20H14O3
Molecular Weight
302.300000
Exact Mass
302.094294
SMILES
COC1=CC=C(C=C1)C2=C3C=C(C(=O)C4=CC=CC(=C43)C=C2)O
InChI
InChI=1S/C20H14O3/c1-23-14-8-5-12(6-9-14)15-10-7-13-3-2-4-16-19(13)17(15)11-18(21)20(16)22/h2-11,21H,1H3
InChIKey
PVZKBQMWQRUUFI-UHFFFAOYSA-N
Physical Properties
Melting Point
222 - 223 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.87
TPSA
46.53
LogP / Solubility
WLOGP
4.61
MLOGP
4.07
XLogP3
4.6
Consensus LogP
4.43
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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