Metabolite M6 enzalutamide

Name
M6 enzalutamide
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
KLY798P76T
CAS number
Not Available
Weight
Average: 480.44
Monoisotopic: 480.087924217
Chemical Formula
C21H16F4N4O3S
InChI Key
GCQDHCAKABLTGP-UHFFFAOYSA-N
InChI
InChI=1S/C21H16F4N4O3S/c1-20(2)18(32)28(12-4-3-11(9-26)15(7-12)21(23,24)25)19(33)29(20)13-5-6-14(16(22)8-13)17(31)27-10-30/h3-8,30H,10H2,1-2H3,(H,27,31)
IUPAC Name
4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl}-2-fluoro-N-(hydroxymethyl)benzamide
SMILES
CC1(C)N(C(=S)N(C1=O)C1=CC=C(C#N)C(=C1)C(F)(F)F)C1=CC(F)=C(C=C1)C(=O)NCO
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00142 mg/mLALOGPS
logP3.18ALOGPS
logP3.58Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)12.73Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area96.67 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity114.58 m3·mol-1Chemaxon
Polarizability43.76 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon