CAS RN: 1374764-33-6
4-Oxo-pentanoic acid 3-(4-oxo-pentanoyloxy)-propyl ester
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251005 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINO927236
1374764-33-6 / 3-(4-oxopentanoyloxy)propyl 4-oxopentanoate
Basic Information
CAS
1374764-33-6
Multi CAS
No
Molecular Formula
C13H20O6
Molecular Weight
272.290000
Exact Mass
272.125988
SMILES
CC(=O)CCC(=O)OCCCOC(=O)CCC(=O)C
InChI
InChI=1S/C13H20O6/c1-10(14)4-6-12(16)18-8-3-9-19-13(17)7-5-11(2)15/h3-9H2,1-2H3
InChIKey
VFYMWOILBMPOLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.69
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
66.37
TPSA
86.74
LogP / Solubility
WLOGP
1.2
MLOGP
1.07
XLogP3
-0.5
Consensus LogP
0.59
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53
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
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