CAS RN: 1217503-60-0
(1E,4E)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,4-pentadiene-3-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260701 | 100mg | Out of stock | Inquiry |
- Product code: ICTH1525
- Purity/Analytical Methods: >95.0%(HPLC)
1217503-60-0 / (1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
Basic Information
CAS
1217503-60-0
Multi CAS
No
Molecular Formula
C22H24O7
Molecular Weight
400.400000
Exact Mass
400.152203
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C22H24O7/c1-25-17-10-14(11-18(26-2)21(17)24)6-8-16(23)9-7-15-12-19(27-3)22(29-5)20(13-15)28-4/h6-13,24H,1-5H3/b8-6+,9-7+
InChIKey
SKZNJIJSGSQNJQ-CDJQDVQCSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
110.38
TPSA
83.45
LogP / Solubility
WLOGP
3.73
MLOGP
3.31
XLogP3
3.6
Consensus LogP
3.55
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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