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CAS 1581248-32-9 5-Hydroxy-6,7,8-trimethoxycoumarin molecular structure lightbox
CAS RN: 1581248-32-9

5-Hydroxy-6,7,8-trimethoxycoumarin

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Batchno.20260402 5mg Out of stock Inquiry
  • Product code: starshine_CAS1581248-32-9
  • Purity/Analytical Methods: >99.0%
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1581248-32-9 / 5-hydroxy-6,7,8-trimethoxychromen-2-one

Standard CAS: 1581248-32-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1581248-32-9
Multi CAS
No
Molecular Formula
C12H12O6
Molecular Weight
252.220000
Exact Mass
252.063388
SMILES
COC1=C(C(=C2C(=C1O)C=CC(=O)O2)OC)OC
InChI
InChI=1S/C12H12O6/c1-15-10-8(14)6-4-5-7(13)18-9(6)11(16-2)12(10)17-3/h4-5,14H,1-3H3
InChIKey
DJOTWQSMTJGHHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
63.8
TPSA
78.13

LogP / Solubility

WLOGP
1.52
MLOGP
1.35
XLogP3
1.5
Consensus LogP
1.46
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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