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CAS 109741-38-0 Murraol molecular structure lightbox
CAS RN: 109741-38-0

Murraol

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  • Product code: starshine_CAS109741-38-0
  • Purity/Analytical Methods: >99.0%
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109741-38-0 / 8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one

Murraol | 8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one | 8-((E)-3-hydroxy-3-methylbut-1-enyl)-7-methoxychromen-2-one

Standard CAS: 109741-38-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
109741-38-0
Multi CAS
Yes
Molecular Formula
C15H16O4
Molecular Weight
260.280000
Exact Mass
260.104859
SMILES
CC(C)(/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC)O
InChI
InChI=1S/C15H16O4/c1-15(2,17)9-8-11-12(18-3)6-4-10-5-7-13(16)19-14(10)11/h4-9,17H,1-3H3/b9-8+
InChIKey
MDKAWXCQYALXRL-CMDGGOBGSA-N
Synonyms
Murraol 8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one 8-((E)-3-hydroxy-3-methylbut-1-enyl)-7-methoxychromen-2-one RefChem:160143 starbld0000818

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
74.37
TPSA
59.67

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.2
Consensus LogP
2.36
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly 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)
-2.47

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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