water
General Information
| Mainterm | water |
| CAS Reg.No.(or other ID) | 7732-18-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 962 |
| IUPAC Name | oxidane |
| InChI | InChI=1S/H2O/h1H2 |
| InChI Key | XLYOFNOQVPJJNP-UHFFFAOYSA-N |
| Canonical SMILES | O |
| Molecular Formula | H2O |
| Wikipedia | water |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 18.015 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 0.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q 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 A A A A A A A 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 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 A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 18.011 |
| Exact Mass | 18.011 |
| XLogP3 | None |
| XLogP3-AA | -0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 1 |
| 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+ | 0.9707 |
| Human Intestinal Absorption | HIA+ | 0.9438 |
| Caco-2 Permeability | Caco2+ | 0.7437 |
| P-glycoprotein Substrate | Non-substrate | 0.8706 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9844 |
| Non-inhibitor | 0.9843 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9249 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4730 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8203 |
| CYP450 2D6 Substrate | Non-substrate | 0.9169 |
| CYP450 3A4 Substrate | Non-substrate | 0.8370 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8905 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9678 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9736 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9682 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9865 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9561 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9380 |
| Non-inhibitor | 0.9768 | |
| AMES Toxicity | Non AMES toxic | 0.8632 |
| Carcinogens | Carcinogens | 0.6792 |
| Fish Toxicity | Low FHMT | 0.8636 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5344 |
| Honey Bee Toxicity | High HBT | 0.8090 |
| Biodegradation | Ready biodegradable | 0.7290 |
| Acute Oral Toxicity | II | 0.5226 |
| Carcinogenicity (Three-class) | Non-required | 0.6345 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7768 | LogS |
| Caco-2 Permeability | 1.4258 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1029 | LD50, mol/kg |
| Fish Toxicity | 1.9863 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0080 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Homogeneous other non-metal compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Homogeneous other non-metal compounds |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Homogeneous other non metal |
| Description | This compound belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'. |
From ClassyFire