CAS RN: 19852-25-6
5,3′,4′-TRIHYDROXYFLAVONE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS19852-25-6
- Purity/Analytical Methods: >99.0%
19852-25-6 / 2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
Basic Information
CAS
19852-25-6
Multi CAS
No
Molecular Formula
C15H10O5
Molecular Weight
270.240000
Exact Mass
270.052823
SMILES
C1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H
InChIKey
KXPQYWKYYDYOCQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
72.91
TPSA
90.9
LogP / Solubility
WLOGP
2.58
MLOGP
2.28
XLogP3
1.7
Consensus LogP
2.19
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-2.54
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
1.5
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