Zn(Ii)-(20-Oxo-Protoporphyrin Ix)
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Identification
- Generic Name
- Zn(Ii)-(20-Oxo-Protoporphyrin Ix)
- DrugBank Accession Number
- DB02920
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 642.051
Monoisotopic: 640.166416732 - Chemical Formula
- C34H32N4O5Zn
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- JSVWOTJFDAXIOI-GYHFSKQYSA-N
- InChI
- InChI=1S/C34H32N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15,43H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;
- IUPAC Name
- 3-[20-(2-carboxyethyl)-9,14-diethenyl-17-hydroxy-5,10,15,19-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[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(CCC(O)=O)C(C)=C4N3[Zn]35N2C1=CC1=C(C=C)C(C)=C(C=C2N3C(C(C)=C2C=C)=C4O)N51
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 0.519 mg/mL ALOGPS logP 4.01 ALOGPS logP 7.64 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 3.6 Chemaxon pKa (Strongest Basic) -6.5 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 114.55 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 171.75 m3·mol-1 Chemaxon Polarizability 69.89 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 + 0.6361 Blood Brain Barrier - 0.5231 Caco-2 permeable - 0.5927 P-glycoprotein substrate Substrate 0.6855 P-glycoprotein inhibitor I Non-inhibitor 0.6828 P-glycoprotein inhibitor II Non-inhibitor 0.6956 Renal organic cation transporter Non-inhibitor 0.8919 CYP450 2C9 substrate Non-substrate 0.6847 CYP450 2D6 substrate Non-substrate 0.8189 CYP450 3A4 substrate Substrate 0.5964 CYP450 1A2 substrate Non-inhibitor 0.573 CYP450 2C9 inhibitor Non-inhibitor 0.7228 CYP450 2D6 inhibitor Non-inhibitor 0.7634 CYP450 2C19 inhibitor Non-inhibitor 0.72 CYP450 3A4 inhibitor Non-inhibitor 0.8198 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7448 Ames test Non AMES toxic 0.5933 Carcinogenicity Non-carcinogens 0.9379 Biodegradation Not ready biodegradable 0.9877 Rat acute toxicity 2.6538 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8713 hERG inhibition (predictor II) Non-inhibitor 0.8977
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-0000009000-c715199851b996eca5b9 - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52