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CAS 17245-25-9 Coumurrayin molecular structure lightbox
CAS RN: 17245-25-9

Coumurrayin

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  • Product code: starshine_CAS17245-25-9
  • Purity/Analytical Methods: >99.0%
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17245-25-9 / 5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one

Standard CAS: 17245-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17245-25-9
Multi CAS
No
Molecular Formula
C16H18O4
Molecular Weight
274.310000
Exact Mass
274.120509
SMILES
CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
InChI
InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5,7-9H,6H2,1-4H3
InChIKey
CPXPWRXPEOMRNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
78.72
TPSA
48.67

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
3.8
Consensus LogP
3.35
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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