Identification
- Generic Name
- Porphyrin Fe(III)
- DrugBank Accession Number
- DB01710
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Porphyrin Fe(III) (DB01710)
- Weight
- Average: 364.187
Monoisotopic: 364.039487 - Chemical Formula
- C20H12FeN4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMyoglobin Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ORDDZWUXFDJWPR-QDJBTJTOSA-N
- InChI
- InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-2;+5/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
- IUPAC Name
- lambda5-iron(5+) 21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide
- SMILES
- [Fe+5].[H]C1=C([H])/C2=C([H])/C3=N/C(/C([H])=C3[H])=C([H])\C3=C([H])C([H])=C([N-]3)/C([H])=C3\N=C(C([H])=C3[H])\C(\[H])=C\1/[N-]\2
References
- General References
- Not Available
- External Links
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00297 mg/mL ALOGPS logP 5.16 ALOGPS logP 4.63 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 14.67 Chemaxon pKa (Strongest Basic) 5.23 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 51.56 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 93.68 m3·mol-1 Chemaxon Polarizability 34.1 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9481 Blood Brain Barrier + 0.9331 Caco-2 permeable - 0.5157 P-glycoprotein substrate Non-substrate 0.6897 P-glycoprotein inhibitor I Non-inhibitor 0.6704 P-glycoprotein inhibitor II Non-inhibitor 0.5695 Renal organic cation transporter Non-inhibitor 0.5664 CYP450 2C9 substrate Non-substrate 0.6953 CYP450 2D6 substrate Non-substrate 0.8144 CYP450 3A4 substrate Non-substrate 0.5555 CYP450 1A2 substrate Inhibitor 0.7013 CYP450 2C9 inhibitor Non-inhibitor 0.6295 CYP450 2D6 inhibitor Non-inhibitor 0.8293 CYP450 2C19 inhibitor Non-inhibitor 0.5717 CYP450 3A4 inhibitor Non-inhibitor 0.7385 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7969 Ames test AMES toxic 0.5181 Carcinogenicity Non-carcinogens 0.9294 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6788 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9035 hERG inhibition (predictor II) Non-inhibitor 0.907
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Serves as a reserve supply of oxygen and facilitates the movement of oxygen within muscles.
- Gene Name
- MB
- Uniprot ID
- P02144
- Uniprot Name
- Myoglobin
- Molecular Weight
- 17183.725 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51