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CAS 7237-81-2 Hepronicate molecular structure lightbox
CAS RN: 7237-81-2

Hepronicate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250729 1mg / 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS7237-81-2
  • Purity/Analytical Methods: >99.0%
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7237-81-2 / 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate

Standard CAS: 7237-81-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7237-81-2
Multi CAS
Yes
Molecular Formula
C28H31N3O6
Molecular Weight
505.600000
Exact Mass
505.221286
InChI
InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3
InChIKey
GUIBJJJLGSYNKE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
14
H-bond acceptors
9
Molar refractivity
134.75
TPSA
117.57

LogP / Solubility

WLOGP
4.7
MLOGP
4.17
XLogP3
4.8
Consensus LogP
4.56
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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