CAS RN: 13565-38-3
4-Fluoro-4′-methylchalcone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250326 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTF0460
13565-38-3 / (E)-3-(4-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
Basic Information
CAS
13565-38-3
Multi CAS
No
Molecular Formula
C16H13FO
Molecular Weight
240.270000
Exact Mass
240.095043
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)F
InChI
InChI=1S/C16H13FO/c1-12-2-7-14(8-3-12)16(18)11-6-13-4-9-15(17)10-5-13/h2-11H,1H3/b11-6+
InChIKey
LUUPODNGYDYQLY-IZZDOVSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
70.94
TPSA
17.07
LogP / Solubility
WLOGP
4.03
MLOGP
3.55
XLogP3
3.5
Consensus LogP
3.69
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
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)
-1.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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