NEOPENTYL GLYCOL
General Information
| Mainterm | NEOPENTYL GLYCOL |
| CAS Reg.No.(or other ID) | 126-30-7 |
| Regnum |
175.105 175.300 175.320 177.1390 177.2420 177.1680 175.260 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31344 |
| IUPAC Name | 2,2-dimethylpropane-1,3-diol |
| InChI | InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3 |
| InChI Key | SLCVBVWXLSEKPL-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(CO)CO |
| Molecular Formula | C5H12O2 |
| Wikipedia | neopentyl glycol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 104.149 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 44.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A A A A A A A A A A A A A A A A G g A A C A A A D g C g g A 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 A A A E A A A A A A A Q 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 A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 40.5 |
| Monoisotopic Mass | 104.084 |
| Exact Mass | 104.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.8955 |
| Human Intestinal Absorption | HIA+ | 0.9813 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.6642 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9432 |
| Non-inhibitor | 0.8741 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9220 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5801 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8448 |
| CYP450 2D6 Substrate | Non-substrate | 0.8732 |
| CYP450 3A4 Substrate | Non-substrate | 0.7005 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7847 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9055 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9344 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8406 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9572 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9329 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9822 |
| Non-inhibitor | 0.9477 | |
| AMES Toxicity | Non AMES toxic | 0.9166 |
| Carcinogens | Carcinogens | 0.6090 |
| Fish Toxicity | Low FHMT | 0.8643 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9609 |
| Honey Bee Toxicity | High HBT | 0.7358 |
| Biodegradation | Not ready biodegradable | 0.7809 |
| Acute Oral Toxicity | III | 0.7369 |
| Carcinogenicity (Three-class) | Non-required | 0.5894 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1166 | LogS |
| Caco-2 Permeability | 0.9778 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5806 | LD50, mol/kg |
| Fish Toxicity | 4.0042 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.9476 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Primary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
From ClassyFire