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CAS 3572-52-9 xenysalate molecular structure lightbox
CAS RN: 3572-52-9

xenysalate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260305 10mg / 25mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS3572-52-9
  • Purity/Analytical Methods: >99.0%
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3572-52-9 / 2-(diethylamino)ethyl 2-hydroxy-3-phenylbenzoate

Standard CAS: 3572-52-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3572-52-9
Multi CAS
No
Molecular Formula
C19H23NO3
Molecular Weight
313.400000
Exact Mass
313.167794
InChI
InChI=1S/C19H23NO3/c1-3-20(4-2)13-14-23-19(22)17-12-8-11-16(18(17)21)15-9-6-5-7-10-15/h5-12,21H,3-4,13-14H2,1-2H3
InChIKey
HLDCSYXMVXILQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.61
TPSA
49.77

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
4.4
Consensus LogP
3.7
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

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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