CAS RN: 165119-29-9
3-(4-BENZYLOXYPHENYL)PENTANEDIOIC ACID
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.20260606 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS165119-29-9
- Purity/Analytical Methods: >99.0%
165119-29-9 / 3-(4-phenylmethoxyphenyl)pentanedioic acid
Basic Information
CAS
165119-29-9
Multi CAS
No
Molecular Formula
C18H18O5
Molecular Weight
314.300000
Exact Mass
314.115424
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C(CC(=O)O)CC(=O)O
InChI
InChI=1S/C18H18O5/c19-17(20)10-15(11-18(21)22)14-6-8-16(9-7-14)23-12-13-4-2-1-3-5-13/h1-9,15H,10-12H2,(H,19,20)(H,21,22)
InChIKey
GAAFBVUBUNMNOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
84.46
TPSA
83.83
LogP / Solubility
WLOGP
3.3
MLOGP
2.92
XLogP3
2.3
Consensus LogP
2.84
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
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)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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