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CAS 21434-91-3 Capobenic acid molecular structure lightbox
CAS RN: 21434-91-3

Capobenic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250828 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21434-91-3
  • Purity/Analytical Methods: >99.0%
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21434-91-3 / 6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid

Standard CAS: 21434-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21434-91-3
Multi CAS
No
Molecular Formula
C16H23NO6
Molecular Weight
325.360000
Exact Mass
325.152537
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NCCCCCC(=O)O
InChI
InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
MPTXLVRHYGBOQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.54
TPSA
94.09

LogP / Solubility

WLOGP
2.09
MLOGP
1.85
XLogP3
1.7
Consensus LogP
1.88
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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