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,OC(=O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C,C15H20O4,264.32,19,0,0.47,3,4,2,73.59,74.6,2.08,1.61,2.25,1.44,2.51,1.98,-2.3,1.34E+00,5.07E-03,Soluble,-2.79,4.30E-01,1.63E-03,Soluble,-1.69,5.35E+00,2.02E-02,Soluble,High,Yes,No,No,No,No,No,No,-6.77,0,0,0,0,0,0.56,0,2,0,3.98
