[email protected]
CAS 56100-41-5 d-Atabrine dihydrochloride molecular structure lightbox
CAS RN: 56100-41-5

d-Atabrine dihydrochloride

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250606 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS56100-41-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

56100-41-5 / (4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride

Standard CAS: 56100-41-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56100-41-5
Multi CAS
Yes
Molecular Formula
C23H31CL2N3O
Molecular Weight
436.400000
Exact Mass
435.184418
InChI
InChI=1S/C23H30ClN3O.2ClH/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);2*1H/t16-;;/m0../s1
InChIKey
UDKVBVICMUEIKS-SQKCAUCHSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
14
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
128.17
TPSA
37.39

LogP / Solubility

WLOGP
6.39
MLOGP
5.66
XLogP3
6.39
Consensus LogP
6.15
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us