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CAS 13323-67-6 4-O-methylbutein molecular structure lightbox
CAS RN: 13323-67-6

4-O-methylbutein

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250223 1mg / 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13323-67-6
  • Purity/Analytical Methods: >99.0%
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13323-67-6 / (E)-1-(2,4-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

Standard CAS: 13323-67-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13323-67-6
Multi CAS
No
Molecular Formula
C16H14O5
Molecular Weight
286.280000
Exact Mass
286.084124
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O
InChI
InChI=1S/C16H14O5/c1-21-16-7-3-10(8-15(16)20)2-6-13(18)12-5-4-11(17)9-14(12)19/h2-9,17,19-20H,1H3/b6-2+
InChIKey
WGVFVBIJKULVHA-QHHAFSJGSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
77.79
TPSA
86.99

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
3.1
Consensus LogP
2.73
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
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
No
Log Kp (skin permeation)
-2.54

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
2.5

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