Coproporphyrin I containing CO(III)
Star0
Identification
- Generic Name
- Coproporphyrin I containing CO(III)
- DrugBank Accession Number
- DB04423
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 711.6262
Monoisotopic: 711.186514342 - Chemical Formula
- C36H36CoN4O8
- 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
- Not Available
- 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
- YMJSUHOSFAHJRH-MXOXSBADSA-N
- InChI
- InChI=1S/C36H36N4O8.Co/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;/h13-16H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q-4;+4/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-2,22,23,25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid
- SMILES
- CC1=C(CCC(O)=O)C2=CC3=C(C)C(CCC(O)=O)=C4C=C5N6C(=CC7=C(C)C(CCC(O)=O)=C8C=C1N2[Co]6(N78)N34)C(CCC(O)=O)=C5C
References
- General References
- Not Available
- External Links
- PDB Entries
- 1pbz
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 0.807 mg/mL ALOGPS logP 2.85 ALOGPS logP 5.63 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 3.46 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 168.92 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 182.21 m3·mol-1 Chemaxon Polarizability 76.52 Å3 Chemaxon Number of Rings 8 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 + 0.9638 Blood Brain Barrier + 0.7021 Caco-2 permeable - 0.5883 P-glycoprotein substrate Substrate 0.6354 P-glycoprotein inhibitor I Non-inhibitor 0.639 P-glycoprotein inhibitor II Non-inhibitor 0.824 Renal organic cation transporter Non-inhibitor 0.8925 CYP450 2C9 substrate Non-substrate 0.6871 CYP450 2D6 substrate Non-substrate 0.8238 CYP450 3A4 substrate Substrate 0.566 CYP450 1A2 substrate Non-inhibitor 0.5301 CYP450 2C9 inhibitor Non-inhibitor 0.7336 CYP450 2D6 inhibitor Non-inhibitor 0.7667 CYP450 2C19 inhibitor Non-inhibitor 0.7791 CYP450 3A4 inhibitor Non-inhibitor 0.752 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7371 Ames test Non AMES toxic 0.6373 Carcinogenicity Non-carcinogens 0.9182 Biodegradation Not ready biodegradable 0.9968 Rat acute toxicity 2.6527 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9297 hERG inhibition (predictor II) Non-inhibitor 0.9028
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52