Metabolite 4-hydroxymethyl ambrisentan

Name

4-hydroxymethyl ambrisentan

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Q55T0406HK

CAS number

Not Available

Weight

Average: 394.427
Monoisotopic: 394.152871816

Chemical Formula

C₂₂H₂₂N₂O₅

InChI Key

PDUAYPFMBRYSNN-LJQANCHMSA-N

InChI

InChI=1S/C22H22N2O5/c1-15-13-18(14-25)24-21(23-15)29-19(20(26)27)22(28-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19,25H,14H2,1-2H3,(H,26,27)/t19-/m1/s1

IUPAC Name

(2S)-2-{[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid

SMILES

COC([C@H](OC1=NC(C)=CC(CO)=N1)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1

Reactions

Ambrisentan

4-hydroxymethyl ambrisentan
- 4-hydroxymethyl ambrisentan
  
  4-hydroxymethyl ambrisentan glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02ta-0039000000-763d42043fb68b2979a5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-4409000000-d6ec3d3b4cc35eebc366
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00bd-1977000000-ac8a6638c882b70cb953
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00p0-6921000000-76c1acb344e537aafa30
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-3903000000-ee87a81d10cc648c297f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00a9-1930000000-fb481387ec009d164464

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	190.12154	predicted	DeepCCS 1.0 (2019)
[M+H]+	192.5171	predicted	DeepCCS 1.0 (2019)
[M+Na]+	198.52797	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 48061169
ChEMBL: CHEMBL3706459
ZINC: ZINC000065742931

Predicted Properties

Property	Value	Source
Water Solubility	0.0569 mg/mL	ALOGPS
logP	3.1	ALOGPS
logP	2.95	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.41	Chemaxon
pKa (Strongest Basic)	1.38	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	101.77 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	105.88 m³·mol^-1	Chemaxon
Polarizability	39.88 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 4-hydroxymethyl ambrisentan

Structure for 4-hydroxymethyl ambrisentan

Collision Cross Sections (CCS)