CAS RN: 20426-12-4
4-HYDROXYCHALCONE
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS20426-12-4
- Purity/Analytical Methods: >99.0%
20426-12-4 / (E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
Basic Information
CAS
20426-12-4
Multi CAS
No
Molecular Formula
C15H12O2
Molecular Weight
224.250000
Exact Mass
224.083730
SMILES
C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)O
InChI
InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+
InChIKey
PWWCDTYUYPOAIU-DHZHZOJOSA-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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