Metabolite 4-hydroxymethyl ambrisentan
- Name
- 4-hydroxymethyl ambrisentan
- Description
- Not Available
- Structure
- 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
- Ambrisentan 4-hydroxymethyl ambrisentan
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.12154 predictedDeepCCS 1.0 (2019) [M+H]+ 192.5171 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.52797 predictedDeepCCS 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