CAS RN: 2451-86-7
propane-1,3-diyl dibenzoate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260330 | 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINP908406
2451-86-7 / 3-benzoyloxypropyl benzoate
Basic Information
CAS
2451-86-7
Multi CAS
No
Molecular Formula
C17H16O4
Molecular Weight
284.310000
Exact Mass
284.104859
SMILES
C1=CC=C(C=C1)C(=O)OCCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H16O4/c18-16(14-8-3-1-4-9-14)20-12-7-13-21-17(19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKey
SSEOOCRUUJYCKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
78.07
TPSA
52.6
LogP / Solubility
WLOGP
3.09
MLOGP
2.73
XLogP3
5.1
Consensus LogP
3.64
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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)
-2.26
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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