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CAS 143724-69-0 Kaempferol 3,4′,7-triacetate molecular structure lightbox
CAS RN: 143724-69-0

Kaempferol 3,4′,7-triacetate

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  • Product code: starshine_CAS143724-69-0
  • Purity/Analytical Methods: >99.0%
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143724-69-0 / [4-(3,7-diacetyloxy-5-hydroxy-4-oxochromen-2-yl)phenyl] acetate

Standard CAS: 143724-69-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143724-69-0
Multi CAS
No
Molecular Formula
C21H16O9
Molecular Weight
412.300000
Exact Mass
412.079432
SMILES
CC(=O)OC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC(=O)C)O)OC(=O)C
InChI
InChI=1S/C21H16O9/c1-10(22)27-14-6-4-13(5-7-14)20-21(29-12(3)24)19(26)18-16(25)8-15(28-11(2)23)9-17(18)30-20/h4-9,25H,1-3H3
InChIKey
DJKUFDVJACBQPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
1
Molar refractivity
103.51
TPSA
129.34

LogP / Solubility

WLOGP
2.94
MLOGP
2.61
XLogP3
2.8
Consensus LogP
2.78
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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