![CAS 1335198-02-1 (1E,4Z,6E)-5-Hydroxy-1,7-bis[4-hydroxy-3-(methoxy-D3)phenyl]-1,4,6-heptatrien-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1335198-02-1.gif)
CAS RN: 1335198-02-1
(1E,4Z,6E)-5-Hydroxy-1,7-bis[4-hydroxy-3-(methoxy-D3)phenyl]-1,4,6-heptatrien-3-one
- Product code: SSC-040357
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1335198-02-1 / (1E,4Z,6E)-5-hydroxy-1,7-bis[4-hydroxy-3-(trideuteriomethoxy)phenyl]hepta-1,4,6-trien-3-one
Basic Information
CAS
1335198-02-1
Multi CAS
No
Molecular Formula
C21H20O6
Molecular Weight
374.400000
Exact Mass
374.163649
SMILES
[2H]C([2H])([2H])OC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC([2H])([2H])[2H])/O)O
InChI
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-/i1D3,2D3
InChIKey
ZIUSSTSXXLLKKK-JGJCSXQMSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.1
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
103.1
TPSA
96.22
LogP / Solubility
WLOGP
3.85
MLOGP
3.41
XLogP3
4
Consensus LogP
3.75
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
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)
-2.23
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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