D-PANTOTHENYL ALCOHOL
General Information
| Mainterm | D-PANTOTHENYL ALCOHOL |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 81-13-0 |
| Regnum |
582.5580 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 131204 |
| IUPAC Name | (2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide |
| InChI | InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 |
| InChI Key | SNPLKNRPJHDVJA-ZETCQYMHSA-N |
| Canonical SMILES | CC(C)(CO)C(C(=O)NCCCO)O |
| Molecular Formula | C9H19NO4 |
| Wikipedia | panthenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 205.254 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 182.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y O 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 H g A Q C A A A D h T h g A Y C A A L A A g A I A A E Q E A I A A A A A A A A A A I F I A A A C E B A A g A A E Q A A H F g C Q A A A i A A A J 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 | 89.8 |
| Monoisotopic Mass | 205.131 |
| Exact Mass | 205.131 |
| XLogP3 | None |
| XLogP3-AA | -0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.6564 |
| Human Intestinal Absorption | HIA+ | 0.7929 |
| Caco-2 Permeability | Caco2- | 0.6883 |
| P-glycoprotein Substrate | Substrate | 0.5710 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8426 |
| Non-inhibitor | 0.8994 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9371 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6880 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8157 |
| CYP450 2D6 Substrate | Non-substrate | 0.7564 |
| CYP450 3A4 Substrate | Non-substrate | 0.5313 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9562 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9045 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9961 |
| Non-inhibitor | 0.9328 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8883 |
| Fish Toxicity | Low FHMT | 0.9342 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8479 |
| Honey Bee Toxicity | Low HBT | 0.6611 |
| Biodegradation | Not ready biodegradable | 0.5446 |
| Acute Oral Toxicity | III | 0.5853 |
| Carcinogenicity (Three-class) | Non-required | 0.7092 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4534 | LogS |
| Caco-2 Permeability | 0.2755 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6520 | LD50, mol/kg |
| Fish Toxicity | 2.6465 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0179 | 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 | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Carboximidic acid - Alkanolamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire
Targets
- General Function:
- Receptor activity
- Specific Function:
- The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover.
- Gene Name:
- CHRM3
- Uniprot ID:
- P20309
- Molecular Weight:
- 66127.445 Da
From T3DB