Metabolite O-Desmethylverapamil (D-703)

Name
O-Desmethylverapamil (D-703)
Description
Not Available
Structure
 3D
Similar Structures
Synonyms
Not Available
UNII
5Y85567OK6
CAS number
Not Available
Weight
Average: 440.575
Monoisotopic: 440.26750765
Chemical Formula
C26H36N2O4
InChI Key
WLKVZSXOMGNZLB-UHFFFAOYSA-N
InChI
InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-10-22(29)24(17-21)31-5)13-7-14-28(3)15-12-20-8-11-23(30-4)25(16-20)32-6/h8-11,16-17,19,29H,7,12-15H2,1-6H3
IUPAC Name
5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(4-hydroxy-3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile
SMILES
COC1=C(O)C=CC(=C1)C(CCCN(C)CCC1=CC(OC)=C(OC)C=C1)(C#N)C(C)C
Reactions
Human Metabolome Database
HMDB0014246
ChemSpider
543555
ChEBI
175552
Predicted Properties
Property Value Source
Water Solubility 0.00783 mg/mL ALOGPS
logP 4.57 ALOGPS
logP 4.4 Chemaxon
logS -4.8 ALOGPS
pKa (Strongest Acidic) 10.12 Chemaxon
pKa (Strongest Basic) 9.48 Chemaxon
Physiological Charge 1 Chemaxon
Hydrogen Acceptor Count 6 Chemaxon
Hydrogen Donor Count 1 Chemaxon
Polar Surface Area 74.95 Å2 Chemaxon
Rotatable Bond Count 12 Chemaxon
Refractivity 128.17 m3·mol-1 Chemaxon
Polarizability 49.55 Å3 Chemaxon
Number of Rings 2 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter Yes Chemaxon
Veber's Rule No Chemaxon
医学博士DR-like Rule No Chemaxon