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CAS 210584-54-6 Amustaline Dihydrochloride molecular structure lightbox
CAS RN: 210584-54-6

Amustaline Dihydrochloride

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  • Product code: starshine_CAS210584-54-6
  • Purity/Analytical Methods: >99.0%
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210584-54-6 / 2-[bis(2-chloroethyl)amino]ethyl 3-(acridin-9-ylamino)propanoate;dihydrochloride

Standard CAS: 210584-54-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210584-54-6
Multi CAS
No
Molecular Formula
C22H27Cl4N3O2
Molecular Weight
507.300000
Exact Mass
507.082788
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCC(=O)OCCN(CCCl)CCCl.Cl.Cl
InChI
InChI=1S/C22H25Cl2N3O2.2ClH/c23-10-13-27(14-11-24)15-16-29-21(28)9-12-25-22-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)22;;/h1-8H,9-16H2,(H,25,26);2*1H
InChIKey
WEOLKSYHLNAIRH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
14
Fraction Csp3
0.36
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
1
Molar refractivity
135.69
TPSA
54.46

LogP / Solubility

WLOGP
5.36
MLOGP
4.75
XLogP3
5.36
Consensus LogP
5.16
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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