CAS RN: 2657-25-2

4′-Hydroxychalcone

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10 package records9 with current stock2 grade groups
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  • Product code: ICTH0945
  • Purity/Analytical Methods: >95.0%(GC)
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2657-25-2 / 1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one

Standard CAS: 2657-25-2 Multi CAS: No

Basic Information

CAS
2657-25-2
Multi CAS
No
Molecular Formula
C15H12O2
Molecular Weight
224.250000
Exact Mass
224.083730
SMILES
C1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)O
InChI
InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H
InChIKey
UAHGNXFYLAJDIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.91
TPSA
37.3

LogP / Solubility

WLOGP
3.29
MLOGP
2.9
XLogP3
2.7
Consensus LogP
2.96
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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