Metabolite desmethylastemizole

Name

desmethylastemizole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

L460QHM1YN

CAS number

Not Available

Weight

Average: 444.5438
Monoisotopic: 444.232539775

Chemical Formula

C₂₇H₂₉FN₄O

InChI Key

LAGYWHSFHIMTPE-UHFFFAOYSA-N

InChI

InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)

IUPAC Name

4-{2-[4-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}amino)piperidin-1-yl]ethyl}phenol

SMILES

OC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1

Reactions

Astemizole

desmethylastemizole

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-1922000000-c98f28a3104a2ef628bb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0000900000-392c7310c2bb0f9d9727
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0001900000-8eb113e56c3f0e5fc9d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0011900000-36522a3263f43b82059d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0001900000-7703454e0d047ae729f2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06r2-0449800000-009f87067aa31f75e6e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0492200000-34f391bcd23f8f5f783a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	220.1304766	predicted	DarkChem Lite v0.1.0
[M-H]-	202.85326	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.3199766	predicted	DarkChem Lite v0.1.0
[M+H]+	205.21126	predicted	DeepCCS 1.0 (2019)
[M+Na]+	220.5389766	predicted	DarkChem Lite v0.1.0
[M+Na]+	211.6515	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061013
ChemSpider: 137238
BindingDB: 50131433
ChEBI: 175566
ChEMBL: CHEMBL60796
ZINC: ZINC000013537287
PharmGKB: PA165817936

Predicted Properties

Property	Value	Source
Water Solubility	0.0035 mg/mL	ALOGPS
logP	4.61	ALOGPS
logP	5.03	Chemaxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.27	Chemaxon
pKa (Strongest Basic)	8.72	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	53.32 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	131.16 m³·mol^-1	Chemaxon
Polarizability	49.97 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite desmethylastemizole

Structure for desmethylastemizole

Collision Cross Sections (CCS)