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CAS 1389310-69-3 E)-1-(4-Hydroxy-phenyl)-3-(2,4,6-trimethoxy-phenyl)-propenone molecular structure lightbox
CAS RN: 1389310-69-3

E)-1-(4-Hydroxy-phenyl)-3-(2,4,6-trimethoxy-phenyl)-propenone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260426 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1389310-69-3
  • Purity/Analytical Methods: >99.0%
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1389310-69-3 / (E)-1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

Standard CAS: 1389310-69-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1389310-69-3
Multi CAS
No
Molecular Formula
C18H18O5
Molecular Weight
314.300000
Exact Mass
314.115424
SMILES
COC1=CC(=C(C(=C1)OC)/C=C/C(=O)C2=CC=C(C=C2)O)OC
InChI
InChI=1S/C18H18O5/c1-21-14-10-17(22-2)15(18(11-14)23-3)8-9-16(20)12-4-6-13(19)7-5-12/h4-11,19H,1-3H3/b9-8+
InChIKey
UJQJEKOZLIGAHH-CMDGGOBGSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
87.57
TPSA
64.99

LogP / Solubility

WLOGP
3.31
MLOGP
2.93
XLogP3
3.2
Consensus LogP
3.15
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

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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