1,3,6,8-TETRAAZATRICYCLO(6.2.1.1(3,6))DODECANE
General Information
| Mainterm | 1,3,6,8-TETRAAZATRICYCLO(6.2.1.1(3,6))DODECANE |
| CAS Reg.No.(or other ID) | 281-86-7 |
| Regnum |
176.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 87571 |
| IUPAC Name | |
| InChI | InChI=1S/C8H16N4/c1-2-10-5-9(1)7-11-3-4-12(6-11)8-10/h1-8H2 |
| InChI Key | ZBFHXDNNFOOFLY-UHFFFAOYSA-N |
| Canonical SMILES | C1CN2CN1CN3CCN(C3)C2 |
| Molecular Formula | C8H16N4 |
| Wikipedia | 1,3,6,8-tetraazatricyclo(6.2.1.1(3,6))dodecane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.244 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 148.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z g A A A A A A A A A A A A A A A A A A A A W L A A A A A A A A A A A A W A F g A A A A A H A A A A A A A A A D B A A Q B A A M A A 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 C A Q A A A A A A Q A A A I A A I 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 | 13.0 |
| Monoisotopic Mass | 168.137 |
| Exact Mass | 168.137 |
| XLogP3 | None |
| XLogP3-AA | 0.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9596 |
| Human Intestinal Absorption | HIA+ | 0.9682 |
| Caco-2 Permeability | Caco2+ | 0.5590 |
| P-glycoprotein Substrate | Substrate | 0.5352 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8883 |
| Non-inhibitor | 0.8485 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6702 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6690 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9243 |
| CYP450 2D6 Substrate | Non-substrate | 0.5348 |
| CYP450 3A4 Substrate | Non-substrate | 0.7131 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7440 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9130 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8339 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9069 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9639 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7795 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5395 |
| Non-inhibitor | 0.9117 | |
| AMES Toxicity | Non AMES toxic | 0.5461 |
| Carcinogens | Non-carcinogens | 0.9084 |
| Fish Toxicity | Low FHMT | 0.8628 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5190 |
| Honey Bee Toxicity | Low HBT | 0.6534 |
| Biodegradation | Not ready biodegradable | 0.9178 |
| Acute Oral Toxicity | III | 0.5846 |
| Carcinogenicity (Three-class) | Non-required | 0.5788 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2409 | LogS |
| Caco-2 Permeability | 1.1607 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5453 | LD50, mol/kg |
| Fish Toxicity | 3.4297 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1130 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolidines |
| Subclass | Imidazolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Imidazolidines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Imidazolidine - Azacycle - Aminal - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as imidazolidines. These are organic compounds containing an imidazolidine ring, which is a saturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only single bonds. |
From ClassyFire