CAS RN: 14917-41-0
2′,4′,6′,3,4-PENTAHYDROXYCHALCONE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS14917-41-0
- Purity/Analytical Methods: >99.0%
14917-41-0 / (E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
Basic Information
CAS
14917-41-0
Multi CAS
No
Molecular Formula
C15H12O6
Molecular Weight
288.250000
Exact Mass
288.063388
SMILES
C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O)O
InChI
InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+
InChIKey
CRBYNQCDRNZCNX-DUXPYHPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
5
Molar refractivity
74.57
TPSA
118.22
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
2.9
Consensus LogP
2.29
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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