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CAS 145643-96-5 3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one molecular structure lightbox
CAS RN: 145643-96-5

3,8,10-Trihydroxy-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one

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Batchno.20250114 5mg Out of stock Inquiry
  • Product code: starshine_CAS145643-96-5
  • Purity/Analytical Methods: >99.0%
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145643-96-5 / 3,8,10-trihydroxy-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one

Standard CAS: 145643-96-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
145643-96-5
Multi CAS
No
Molecular Formula
C20H16O6
Molecular Weight
352.300000
Exact Mass
352.094688
SMILES
CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)O)C
InChI
InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3
InChIKey
VHNPAPHWKVLGHG-UHFFFAOYSA-N

Physical Properties

Melting Point
160 - 162 °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
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
95.71
TPSA
100.13

LogP / Solubility

WLOGP
3.98
MLOGP
3.52
XLogP3
3.9
Consensus LogP
3.8
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
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)
-2.05

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
3.5

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