Coproporphyrin I
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Identification
- Generic Name
- Coproporphyrin I
- DrugBank Accession Number
- DB03727
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 654.7089
Monoisotopic: 654.268964212 - Chemical Formula
- C36H38N4O8
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUroporphyrinogen decarboxylase 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- BW4SWA9YWC
- CAS number
- Not Available
- InChI Key
- VORBHEGMEBOMMB-JRHDEHKPSA-N
- InChI
- InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-
- IUPAC Name
- 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid
- SMILES
- CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CCC(O)=O)=C4C)/C(CCC(O)=O)=C3C
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 0.0309 mg/mL ALOGPS logP 2.53 ALOGPS logP 4.89 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 4.02 Chemaxon pKa (Strongest Basic) 5.28 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 206.56 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 176.26 m3·mol-1 Chemaxon Polarizability 74.04 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6451 Blood Brain Barrier + 0.5266 Caco-2 permeable - 0.7329 P-glycoprotein substrate Substrate 0.5913 P-glycoprotein inhibitor I Non-inhibitor 0.9249 P-glycoprotein inhibitor II Non-inhibitor 0.9142 Renal organic cation transporter Non-inhibitor 0.8865 CYP450 2C9 substrate Non-substrate 0.7881 CYP450 2D6 substrate Non-substrate 0.8374 CYP450 3A4 substrate Non-substrate 0.5507 CYP450 1A2 substrate Non-inhibitor 0.6181 CYP450 2C9 inhibitor Non-inhibitor 0.8409 CYP450 2D6 inhibitor Non-inhibitor 0.9245 CYP450 2C19 inhibitor Non-inhibitor 0.8905 CYP450 3A4 inhibitor Non-inhibitor 0.9546 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9661 Ames test Non AMES toxic 0.8623 Carcinogenicity Non-carcinogens 0.9338 Biodegradation Not ready biodegradable 0.759 Rat acute toxicity 2.5108 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9795 hERG inhibition (predictor II) Non-inhibitor 0.9091
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 251.1622507 predictedDarkChem Lite v0.1.0 [M-H]- 279.6698507 predictedDarkChem Lite v0.1.0 [M-H]- 264.24142 predictedDeepCCS 1.0 (2019) [M+H]+ 250.6227507 predictedDarkChem Lite v0.1.0 [M+H]+ 276.2158507 predictedDarkChem Lite v0.1.0 [M+H]+ 266.0703 predictedDeepCCS 1.0 (2019) [M+Na]+ 250.8450507 predictedDarkChem Lite v0.1.0 [M+Na]+ 276.2388507 predictedDarkChem Lite v0.1.0 [M+Na]+ 271.69662 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUroporphyrinogen decarboxylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Uroporphyrinogen decarboxylase activity
- Specific Function
- Catalyzes the decarboxylation of four acetate groups of uroporphyrinogen-III to yield coproporphyrinogen-III.
- Gene Name
- UROD
- Uniprot ID
- P06132
- Uniprot Name
- Uroporphyrinogen decarboxylase
- Molecular Weight
- 40786.58 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52