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CAS 224445-12-9 BIS(7)-TACRINE molecular structure lightbox
CAS RN: 224445-12-9

BIS(7)-TACRINE

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Batchno.20250802 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS224445-12-9
  • Purity/Analytical Methods: >99.0%
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224445-12-9 / N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine;dihydrochloride

Standard CAS: 224445-12-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
224445-12-9
Multi CAS
No
Molecular Formula
C33H42Cl2N4
Molecular Weight
565.600000
Exact Mass
564.278653
SMILES
C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCCNC4=C5CCCCC5=NC6=CC=CC=C64.Cl.Cl
InChI
InChI=1S/C33H40N4.2ClH/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33;;/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37);2*1H
InChIKey
RHKXINFBJWDTSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
20
Fraction Csp3
0.45
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
171.33
TPSA
49.84

LogP / Solubility

WLOGP
8.86
MLOGP
7.84
XLogP3
8.86
Consensus LogP
8.52
Log S (ESOL)
-8.65
Class (ESOL)
Insoluble
Log S (Ali)
-10.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
0.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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