DIAMINOBUTANE
General Information
| Mainterm | DIAMINOBUTANE |
| CAS Reg.No.(or other ID) | 69468-17-3 |
| Regnum |
176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15148285 |
| IUPAC Name | butane-1,1-diamine |
| InChI | InChI=1S/C4H12N2/c1-2-3-4(5)6/h4H,2-3,5-6H2,1H3 |
| InChI Key | QVYARBLCAHCSFJ-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(N)N |
| Molecular Formula | C4H12N2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 88.154 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 26.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j 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 D A A B A A A A A A A A A A A A A A A A A A A A A A I A A A A A A A A A A g A A A A A A A E 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 = = |
| Topological Polar Surface Area | 52.0 |
| Monoisotopic Mass | 88.1 |
| Exact Mass | 88.1 |
| XLogP3 | None |
| XLogP3-AA | -0.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9305 |
| Human Intestinal Absorption | HIA+ | 0.9887 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.5901 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9422 |
| Non-inhibitor | 0.9664 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8688 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7138 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8110 |
| CYP450 2D6 Substrate | Non-substrate | 0.5608 |
| CYP450 3A4 Substrate | Non-substrate | 0.8304 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9110 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9057 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8388 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9024 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9249 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9105 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9699 |
| Non-inhibitor | 0.9489 | |
| AMES Toxicity | Non AMES toxic | 0.8814 |
| Carcinogens | Non-carcinogens | 0.6707 |
| Fish Toxicity | Low FHMT | 0.8444 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8361 |
| Honey Bee Toxicity | Low HBT | 0.6616 |
| Biodegradation | Ready biodegradable | 0.8201 |
| Acute Oral Toxicity | II | 0.5227 |
| Carcinogenicity (Three-class) | Non-required | 0.6934 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3357 | LogS |
| Caco-2 Permeability | 0.5638 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6213 | LD50, mol/kg |
| Fish Toxicity | 2.7998 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4948 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Aminals |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aminals |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Aminal - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as aminals. These are compounds having two amino groups bonded to the same carbon, R2C(NR2)2 where R can by a hydrogen or an alkyl group. |
From ClassyFire