IMINO-BIS-BUTYLAMINE
General Information
| Mainterm | IMINO-BIS-BUTYLAMINE |
| CAS Reg.No.(or other ID) | 4427-76-3 |
| Regnum |
176.180 177.1200 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 368 |
| IUPAC Name | N'-(4-aminobutyl)butane-1,4-diamine |
| InChI | InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2 |
| InChI Key | UODZHRGDSPLRMD-UHFFFAOYSA-N |
| Canonical SMILES | C(CCNCCCCN)CN |
| Molecular Formula | C8H21N3 |
| Wikipedia | sym-homospermidine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 159.277 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 8 |
| Complexity | 58.4 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A A Q A A A A C A D B A A Q A A A L A A A A A A A A A A A A A A A A A A A A A A I A I A A A A A A A A g A A E A A A A E A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 64.1 |
| Monoisotopic Mass | 159.174 |
| Exact Mass | 159.174 |
| XLogP3 | None |
| XLogP3-AA | -0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8440 |
| Human Intestinal Absorption | HIA+ | 0.9473 |
| Caco-2 Permeability | Caco2+ | 0.8049 |
| P-glycoprotein Substrate | Substrate | 0.5054 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9453 |
| Non-inhibitor | 0.7868 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5994 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8985 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9027 |
| CYP450 2D6 Substrate | Non-substrate | 0.5119 |
| CYP450 3A4 Substrate | Non-substrate | 0.8446 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6544 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9179 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9598 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8966 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9586 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9477 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6941 |
| Non-inhibitor | 0.8069 | |
| AMES Toxicity | Non AMES toxic | 0.8509 |
| Carcinogens | Non-carcinogens | 0.6187 |
| Fish Toxicity | Low FHMT | 0.7422 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7752 |
| Honey Bee Toxicity | Low HBT | 0.5920 |
| Biodegradation | Ready biodegradable | 0.5206 |
| Acute Oral Toxicity | II | 0.4864 |
| Carcinogenicity (Three-class) | Non-required | 0.6361 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4035 | LogS |
| Caco-2 Permeability | 1.0397 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6076 | LD50, mol/kg |
| Fish Toxicity | 2.5299 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1529 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Secondary amines |
| Direct Parent | Dialkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. |
From ClassyFire