ISOPENTANE
General Information
| Mainterm | ISOPENTANE |
| CAS Reg.No.(or other ID) | 78-78-4 |
| Regnum |
178.3010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6556 |
| IUPAC Name | 2-methylbutane |
| InChI | InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 |
| InChI Key | QWTDNUCVQCZILF-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C |
| Molecular Formula | C5H12 |
| Wikipedia | isopentane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 72.151 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 14.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 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 A A A A A A A A A A A A A A A A A A G A A A A A A A D Q C 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 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 = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 72.094 |
| Exact Mass | 72.094 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9778 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.7606 |
| P-glycoprotein Substrate | Non-substrate | 0.7788 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9129 |
| Non-inhibitor | 0.9004 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9431 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4879 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8343 |
| CYP450 2D6 Substrate | Non-substrate | 0.7996 |
| CYP450 3A4 Substrate | Non-substrate | 0.7028 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8503 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9332 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9296 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9591 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9761 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8557 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9634 |
| Non-inhibitor | 0.9316 | |
| AMES Toxicity | Non AMES toxic | 0.9848 |
| Carcinogens | Carcinogens | 0.8228 |
| Fish Toxicity | High FHMT | 0.8329 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7811 |
| Honey Bee Toxicity | High HBT | 0.8403 |
| Biodegradation | Ready biodegradable | 0.5296 |
| Acute Oral Toxicity | III | 0.6553 |
| Carcinogenicity (Three-class) | Warning | 0.5307 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2427 | LogS |
| Caco-2 Permeability | 1.6010 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1918 | LD50, mol/kg |
| Fish Toxicity | 1.4764 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5980 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | Oral ; inhalation ; dermal |
|---|---|
| Mechanism of Toxicity | Pentane is a central nervous system depressant. It affects the peripheral nervous system through demyelinization and axonal degeneration. |
| Metabolism | Pentane is absorbed following inhalation and ingestion, and to a small extent from dermal exposure. Once in the body it distributes to the tissues and blood, with the highest concentration in the adipose tissue. Pentane is metabolized by the cytochrome P-450 system. The main metabolite is 2-pentanol, followed by 3-pentanol, and 2-pentanone. These intermediates are further metabolized to glucuronic acid conjugates or oxidized to ketone products, which are excreted in the urine and expired air. |
| Toxicity Values | LC50: 450 mg/L over 2 hours (Inhalation, Mouse) |
| Lethal Dose | None |
| Carcinogenicity (IARC Classification) | Isopentane is found in gasoline, which is possibly carcinogenic to humans (Group 2B). |
| Minimum Risk Level | None |
| Health Effects | Pentane is a central nervous system depressant and can cause loss of consciousness and coma at high doses. Ingestion may cause pulmonary toxicity due to pentane aspiration, including chemical pneumonitis, acute lung injury, and hemorrhage. Cardiovascular effects may include ventricular dysrhythmias and sudden death. (T29, A600) |
| Treatment | Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. |
| Reference |
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From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Saturated hydrocarbons |
| Subclass | Alkanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Branched alkanes |
| Alternative Parents |
|
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Branched alkane - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
From ClassyFire