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CAS 123316-64-3 2′-O-Methylhelichrysetin molecular structure lightbox
CAS RN: 123316-64-3

2′-O-Methylhelichrysetin

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2 package records0 with current stock2 grade groups
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Batchno.20250221 1mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS123316-64-3
  • Purity/Analytical Methods: >99.0%
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123316-64-3 / (E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Standard CAS: 123316-64-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
123316-64-3
Multi CAS
No
Molecular Formula
C17H16O5
Molecular Weight
300.300000
Exact Mass
300.099774
SMILES
COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=C(C=C2)O)OC)O
InChI
InChI=1S/C17H16O5/c1-21-15-9-13(19)10-16(22-2)17(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10,18-19H,1-2H3/b8-5+
InChIKey
SJULMVKFURWCFM-VMPITWQZSA-N

Physical Properties

Melting Point
192 - 193 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
82.68
TPSA
75.99

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
2.9
Consensus LogP
2.86
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
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)
-2.41

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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