Identification
NameVerdoheme
Accession NumberDB04803
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 547.405
Monoisotopic: 547.143257883
Chemical FormulaC30H27FeN4O3
InChI KeyUBHGDCVUOWXYCX-UHFFFAOYSA-M
InChI
InChI=1S/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H2-2,31,32,33,34,35,36);/q-2;+4/p-1
IUPAC Name
19-(2-carboxyethyl)-4,9-diethenyl-5,10,14,20-tetramethyl-7-oxa-2,22λ⁵,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-3,5,8,10,12,14,16,18(22),19,21(24)-decaen-22-ylium
SMILES
CC1=CC2=CC3=[N+]4C(=CC5=C(C=C)C(C)=C6OC7=C(C=C)C(C)=C8C=C1N2[Fe]4(N56)N78)C(C)=C3CCC(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Heme oxygenase 1ProteinunknownNot AvailableHumanP09601 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0326 mg/mLALOGPS
logP1.59ALOGPS
logP5.08ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)4.32ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.11 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity148.75 m3·mol-1ChemAxon
Polarizability61.46 Å3ChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7653
Blood Brain Barrier+0.8627
Caco-2 permeable-0.6377
P-glycoprotein substrateNon-substrate0.5882
P-glycoprotein inhibitor INon-inhibitor0.7757
P-glycoprotein inhibitor IINon-inhibitor0.9202
Renal organic cation transporterNon-inhibitor0.8736
CYP450 2C9 substrateNon-substrate0.8152
CYP450 2D6 substrateNon-substrate0.8196
CYP450 3A4 substrateSubstrate0.5542
CYP450 1A2 substrateInhibitor0.6062
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.8113
CYP450 2C19 inhibitorNon-inhibitor0.7171
CYP450 3A4 inhibitorNon-inhibitor0.6794
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8325
Ames testNon AMES toxic0.6427
CarcinogenicityNon-carcinogens0.8626
BiodegradationNot ready biodegradable0.5124
Rat acute toxicity2.5325 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9863
hERG inhibition (predictor II)Non-inhibitor0.9537
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
ClassificationNot classified

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Signal transducer activity
Specific Function:
Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed. Exhibits cytoprotective effects since excess of free heme sensitizes cells to undergo a...
Gene Name:
HMOX1
Uniprot ID:
P09601
Molecular Weight:
32818.345 Da
Drug created on September 11, 2007 11:49 / Updated on June 11, 2017 20:58