Verdoheme

Identification

Name
Verdoheme
Accession Number
DB04803
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 547.405
Monoisotopic: 547.143257883
Chemical Formula
C30H27FeN4O3
InChI Key
UBHGDCVUOWXYCX-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHeme oxygenase 1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
131704289
PubChem Substance
46506747
HET
VER

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0326 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
Spectra
Not Available

Taxonomy

Classification
Not 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 a...
Gene Name
HMOX1
Uniprot ID
P09601
Uniprot Name
Heme oxygenase 1
Molecular Weight
32818.345 Da

Drug created on September 11, 2007 11:49 / Updated on December 01, 2017 15:32