CAS RN: 135276-47-0
1-(4-FLUOROPHENYL)-3-(2-HYDROXYPHENYL)PROPANE-1,3-DIONE
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250417 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS135276-47-0
- Purity/Analytical Methods: >99.0%
135276-47-0 / 1-(4-fluorophenyl)-3-(2-hydroxyphenyl)propane-1,3-dione
Basic Information
CAS
135276-47-0
Multi CAS
No
Molecular Formula
C15H11FO3
Molecular Weight
258.240000
Exact Mass
258.069222
SMILES
C1=CC=C(C(=C1)C(=O)CC(=O)C2=CC=C(C=C2)F)O
InChI
InChI=1S/C15H11FO3/c16-11-7-5-10(6-8-11)14(18)9-15(19)12-3-1-2-4-13(12)17/h1-8,17H,9H2
InChIKey
LCNADOUVNLWSDQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.78
TPSA
54.37
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
3.7
Consensus LogP
3.11
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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