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CAS 129145-53-5 4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)- molecular structure lightbox
CAS RN: 129145-53-5

4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-

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  • Product code: starshine_CAS129145-53-5
  • Purity/Analytical Methods: >99.0%
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129145-53-5 / 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one

Standard CAS: 129145-53-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
129145-53-5
Multi CAS
No
Molecular Formula
C20H18O6
Molecular Weight
354.400000
Exact Mass
354.110338
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C
InChI
InChI=1S/C20H18O6/c1-10(2)3-5-12-14(22)8-18-19(20(12)25)16(24)9-17(26-18)11-4-6-13(21)15(23)7-11/h3-4,6-9,21-23,25H,5H2,1-2H3
InChIKey
AFJYQKPCJLMHCC-UHFFFAOYSA-N

Physical Properties

Melting Point
245 - 248 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
97.71
TPSA
111.13

LogP / Solubility

WLOGP
3.79
MLOGP
3.35
XLogP3
4.2
Consensus LogP
3.78
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
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)
-2.19

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
No
Synthetic Accessibility
2.5

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