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CAS RN: 100079-39-8
2′,4′-Dihydroxy-2,3′,6′-trimethoxychalcone
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- Product code: starshine_CAS100079-39-8
- Purity/Analytical Methods: >99.0%
100079-39-8 / (E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
2',4'-Dihydroxy-2,3',6'-trimethoxychalcone | 100079-39-8 | (E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
Basic Information
CAS
100079-39-8
Multi CAS
Yes
Molecular Formula
C18H18O6
Molecular Weight
330.300000
Exact Mass
330.110338
SMILES
COC1=CC=CC=C1/C=C/C(=O)C2=C(C=C(C(=C2O)OC)O)OC
InChI
InChI=1S/C18H18O6/c1-22-14-7-5-4-6-11(14)8-9-12(19)16-15(23-2)10-13(20)18(24-3)17(16)21/h4-10,20-21H,1-3H3/b9-8+
InChIKey
CRKKMWPCJTZZRE-CMDGGOBGSA-N
Synonyms
2',4'-Dihydroxy-2,3',6'-trimethoxychalcone
100079-39-8
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
RefChem:80111
2-Propen-1-one, 1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)-, (E)- (9CI)
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
89.23
TPSA
85.22
LogP / Solubility
WLOGP
3.02
MLOGP
2.67
XLogP3
3.4
Consensus LogP
3.03
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
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)
-2.59
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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