[email protected]
CAS 6871-44-9 echitamine molecular structure lightbox
CAS RN: 6871-44-9

echitamine

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250722 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS6871-44-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

6871-44-9 / methyl 13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate

Standard CAS: 6871-44-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6871-44-9
Multi CAS
Yes
Molecular Formula
C22H29N2O4
Molecular Weight
385.500000
Exact Mass
385.212732
InChI
InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1
InChIKey
AFJPGVUCVDCFPM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
104.41
TPSA
78.79

LogP / Solubility

WLOGP
1.39
MLOGP
1.24
XLogP3
0.7
Consensus LogP
1.11
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.09

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
10

Customers Also Viewed

Get In Touch

Contact Us