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)C2(C)COC1(C)CC(=O)C2)C,C15H20O5,280.32,20,0,0.6,3,5,2,73.08,83.83,1.76,0.47,1.46,0.7,2.32,1.34,-1.68,5.91E+00,2.11E-02,Very soluble,-1.8,4.45E+00,1.59E-02,Very soluble,-1.55,7.86E+00,2.81E-02,Soluble,High,No,No,No,No,No,No,No,-7.68,0,0,0,0,0,0.56,0,2,0,5.19
