CAS RN: 2205867-69-0
(methanetetrayltetrakis(benzene-4,1-diyl))tetrakis(aminomethaniminium)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250215 | 100mg / 250mg / 1g | Confirm by inquiry | Shandong, Hebei, Shanghai | Inquiry |
- Product code: LINM887142
2205867-69-0 / 4-[tris(4-carbamimidoylphenyl)methyl]benzenecarboximidamide;tetrahydrochloride
Basic Information
CAS
2205867-69-0
Multi CAS
No
Molecular Formula
C29H32Cl4N8
Molecular Weight
634.400000
Exact Mass
634.147454
SMILES
C1=CC(=CC=C1C(=N)N)C(C2=CC=C(C=C2)C(=N)N)(C3=CC=C(C=C3)C(=N)N)C4=CC=C(C=C4)C(=N)N.Cl.Cl.Cl.Cl
InChI
InChI=1S/C29H28N8.4ClH/c30-25(31)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(32)33,23-13-5-19(6-14-23)27(34)35)24-15-7-20(8-16-24)28(36)37;;;;/h1-16H,(H3,30,31)(H3,32,33)(H3,34,35)(H3,36,37);4*1H
InChIKey
YZUYSRPCHBGSGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.03
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
8
Molar refractivity
177.81
TPSA
199.48
LogP / Solubility
WLOGP
4.89
MLOGP
4.36
XLogP3
4.89
Consensus LogP
4.71
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-8.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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