PROPYLENE CHLOROHYDRIN
General Information
| Mainterm | PROPYLENE CHLOROHYDRIN |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 78-89-7 |
| Regnum |
172.892 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6566 |
| IUPAC Name | 2-chloropropan-1-ol |
| InChI | InChI=1S/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3 |
| InChI Key | VZIQXGLTRZLBEX-UHFFFAOYSA-N |
| Canonical SMILES | CC(CO)Cl |
| Molecular Formula | C3H7ClO |
| Wikipedia | propylene chlorohydrin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 94.538 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 22.9 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A I 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 G g I A C A A A C A O g g E I C A A A A A g A A A A A A A A A A A A A A A A A A A A A A A Q A A E A A A A A A A Q 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 | 20.2 |
| Monoisotopic Mass | 94.019 |
| Exact Mass | 94.019 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9866 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.6797 |
| P-glycoprotein Substrate | Non-substrate | 0.8615 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9790 |
| Non-inhibitor | 0.9114 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9023 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5262 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7350 |
| CYP450 2D6 Substrate | Non-substrate | 0.8764 |
| CYP450 3A4 Substrate | Non-substrate | 0.7350 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6179 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8940 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9392 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7076 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9451 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9404 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9438 |
| Non-inhibitor | 0.9207 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Carcinogens | 0.7967 |
| Fish Toxicity | High FHMT | 0.5271 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9167 |
| Honey Bee Toxicity | High HBT | 0.7764 |
| Biodegradation | Ready biodegradable | 0.5896 |
| Acute Oral Toxicity | II | 0.7600 |
| Carcinogenicity (Three-class) | Non-required | 0.6718 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3047 | LogS |
| Caco-2 Permeability | 1.3541 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4926 | LD50, mol/kg |
| Fish Toxicity | 2.6116 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.4518 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Halohydrins |
| Subclass | Chlorohydrins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorohydrins |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Chlorohydrin - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organochloride - Alkyl halide - Alkyl chloride - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. |
From ClassyFire