NAV

Coproporphyrin I containing CO(III)

Identification

Generic Name
Coproporphyrin I containing CO(III)
DrugBank Accession Number
DB04423
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 711.6262
Monoisotopic: 711.186514342
Chemical Formula
C36H36CoN4O8
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
5476798
PubChem Substance
46508034
ChemSpider
22252506
PDBe Ligand
PC3
PDB Entries
1pbz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.807 mg/mLALOGPS
logP2.85ALOGPS
logP5.63Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)3.46Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area168.92 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity182.21 m3·mol-1Chemaxon
Polarizability76.52 Å3Chemaxon
Number of Rings8Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9638
Blood Brain Barrier+0.7021
Caco-2 permeable-0.5883
P-glycoprotein substrateSubstrate0.6354
P-glycoprotein inhibitor INon-inhibitor0.639
P-glycoprotein inhibitor IINon-inhibitor0.824
Renal organic cation transporterNon-inhibitor0.8925
CYP450 2C9 substrateNon-substrate0.6871
CYP450 2D6 substrateNon-substrate0.8238
CYP450 3A4 substrateSubstrate0.566
CYP450 1A2 substrateNon-inhibitor0.5301
CYP450 2C9 inhibitorNon-inhibitor0.7336
CYP450 2D6 inhibitorNon-inhibitor0.7667
CYP450 2C19 inhibitorNon-inhibitor0.7791
CYP450 3A4 inhibitorNon-inhibitor0.752
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7371
Ames testNon AMES toxic0.6373
CarcinogenicityNon-carcinogens0.9182
BiodegradationNot ready biodegradable0.9968
Rat acute toxicity2.6527 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9297
hERG inhibition (predictor II)Non-inhibitor0.9028
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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