Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1262142-69-7 / (Z)-3-hydroxy-1,3-bis(4-prop-2-enoxyphenyl)prop-2-en-1-one
Basic Information
CAS
1262142-69-7
Multi CAS
No
Molecular Formula
C21H20O4
Molecular Weight
336.400000
Exact Mass
336.136159
SMILES
C=CCOC1=CC=C(C=C1)/C(=C/C(=O)C2=CC=C(C=C2)OCC=C)/O
InChI
InChI=1S/C21H20O4/c1-3-13-24-18-9-5-16(6-10-18)20(22)15-21(23)17-7-11-19(12-8-17)25-14-4-2/h3-12,15,22H,1-2,13-14H2/b20-15-
InChIKey
NISJCTPHEWGORP-HKWRFOASSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.1
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
99.2
TPSA
55.76
LogP / Solubility
WLOGP
4.6
MLOGP
4.06
XLogP3
4.9
Consensus LogP
4.52
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.51
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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