Metabolite Demethylated metabolite, Doxazosin

Name

Demethylated metabolite, Doxazosin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 451.4751
Monoisotopic: 451.185568935

Chemical Formula

C₂₃H₂₅N₅O₅

InChI Key

RUZYUOTYCVRMRZ-UHFFFAOYSA-N

InChI

InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)

IUPAC Name

2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine

SMILES

COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1

Reactions

Doxazosin

Demethylated metabolite, Doxazosin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000i-0792300000-541be6ba12e92be79321
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-0udi-0010900000-9601aa919c95799ec009
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-0kei-0981100000-a9ee3121ba6832366f8e
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-0a4i-0970000000-5261f1bc60ceee4364de
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-0a4i-0950000000-f649236044e4e2a5de38
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-0a4i-1920000000-86655cc3bb892d757068
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-0a4i-1900000000-88bca2ddf2930fa0c468
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0udi-0000900000-449254642300c1324285
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0udi-0002900000-3097c8a3403b52610918
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-0006-0079100000-06d36a9b7afe6cf0c6e9
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-000t-1091000000-cbd9b2106818ef5fd2ba
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-001i-1190000000-a1c84b0c3657d8000e35
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-001i-1390000000-e802cb93ca8d6934ee96
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0002900000-738284cd2b649e7cf210
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udl-0009600000-718a4ebd8a14a78e2346
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfu-0009500000-6c1440dced500c6aaf34
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009200000-bb600feebb0c89039dd7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fv-1295100000-d969001ddd24b795d975
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-1465900000-257e0e4376fcc1ad5195
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0002900000-738284cd2b649e7cf210
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udl-0019400000-01ad06865309d5465e0f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfu-0009500000-09d683531c0c1f1b84b7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009100000-570bce7a1849bde16f82
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05tg-0295200000-d35c01d476c274acfadc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kfw-1496800000-767a1b0562d320204e4e
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	237.701956	predicted	DarkChem Lite v0.1.0
[M-H]-	194.00697	predicted	DeepCCS 1.0 (2019)
[M-H]-	237.701956	predicted	DarkChem Lite v0.1.0
[M-H]-	237.701956	predicted	DarkChem Lite v0.1.0
[M-H]-	194.00697	predicted	DeepCCS 1.0 (2019)
[M-H]-	194.00697	predicted	DeepCCS 1.0 (2019)
[M+H]+	237.511756	predicted	DarkChem Lite v0.1.0
[M+H]+	196.36497	predicted	DeepCCS 1.0 (2019)
[M+H]+	237.511756	predicted	DarkChem Lite v0.1.0
[M+H]+	237.511756	predicted	DarkChem Lite v0.1.0
[M+H]+	196.36497	predicted	DeepCCS 1.0 (2019)
[M+H]+	196.36497	predicted	DeepCCS 1.0 (2019)
[M+Na]+	236.956256	predicted	DarkChem Lite v0.1.0
[M+Na]+	202.68077	predicted	DeepCCS 1.0 (2019)
[M+Na]+	236.956256	predicted	DarkChem Lite v0.1.0
[M+Na]+	236.956256	predicted	DarkChem Lite v0.1.0
[M+Na]+	202.68077	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.68077	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0014728
KEGG Compound: C06970
ChemSpider: 3045
BindingDB: 86731
ChEBI: 4708
ChEMBL: CHEMBL707
PharmGKB: PA449407

Predicted Properties

Property	Value	Source
Water Solubility	0.79 mg/mL	ALOGPS
logP	2.53	ALOGPS
logP	2.14	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.67	Chemaxon
pKa (Strongest Basic)	7.24	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	112.27 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	121.64 m³·mol^-1	Chemaxon
Polarizability	47.17 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Demethylated metabolite, Doxazosin

Structure for Demethylated metabolite, Doxazosin

Collision Cross Sections (CCS)