CAS RN: 807642-54-2
(2E)-1-(4-aminophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250622 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS807642-54-2
- Purity/Analytical Methods: >99.0%
807642-54-2 / (E)-1-(4-aminophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
Basic Information
CAS
807642-54-2
Multi CAS
Yes
Molecular Formula
C17H17NO3
Molecular Weight
283.320000
Exact Mass
283.120843
InChI
InChI=1S/C17H17NO3/c1-20-16-5-3-4-13(17(16)21-2)8-11-15(19)12-6-9-14(18)10-7-12/h3-11H,18H2,1-2H3/b11-8+
InChIKey
YAOQTDDKAQMLOZ-DHZHZOJOSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
83.76
TPSA
61.55
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3
Consensus LogP
3
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
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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