Molecule,Canonical SMILES,Formula,MW,#Heavy atoms,#Aromatic heavy atoms,Fraction Csp3,#Rotatable bonds,#H-bond acceptors,#H-bond donors,MR,TPSA,iLOGP,XLOGP3,WLOGP,MLOGP,Silicos-IT Log P,Consensus Log P,ESOL Log S,ESOL Solubility (mg/ml),ESOL Solubility (mol/l),ESOL Class,Ali Log S,Ali Solubility (mg/ml),Ali Solubility (mol/l),Ali Class,Silicos-IT LogSw,Silicos-IT Solubility (mg/ml),Silicos-IT Solubility (mol/l),Silicos-IT class,GI absorption,BBB permeant,Pgp substrate,CYP1A2 inhibitor,CYP2C19 inhibitor,CYP2C9 inhibitor,CYP2D6 inhibitor,CYP3A4 inhibitor,log Kp (cm/s),Lipinski #violations,Ghose #violations,Veber #violations,Egan #violations,Muegge #violations,Bioavailability Score,PAINS #alerts,Brenk #alerts,Leadlikeness #violations,Synthetic Accessibility
Molecule 1,COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O,C16H12O6,300.26,22,16,0.06,2,6,3,80.48,100.13,2.44,3.1,2.59,0.22,2.55,2.18,-4.06,2.61E-02,8.69E-05,Moderately soluble,-4.87,4.04E-03,1.35E-05,Moderately soluble,-4.52,9.07E-03,3.02E-05,Moderately soluble,High,No,No,Yes,No,Yes,Yes,Yes,-5.93,0,0,0,0,0,0.55,0,0,0,3.06
