CAS RN: 4197-97-1
246TRIHYDROXYCHALCONE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS4197-97-1
- Purity/Analytical Methods: >99.0%
4197-97-1 / 3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
Basic Information
CAS
4197-97-1
Multi CAS
Yes
Molecular Formula
C15H12O4
Molecular Weight
256.250000
Exact Mass
256.073559
InChI
InChI=1S/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H
InChIKey
LOYXTWZXLWHMBX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
71.24
TPSA
77.76
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
3.2
Consensus LogP
2.76
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly 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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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