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,OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)C(C(C1O)O)O,C22H22O12,478.4,34,16,0.32,5,12,7,114.63,199.51,1.21,0.69,-0.24,-2.37,-0.05,-0.15,-3.26,2.63E-01,5.51E-04,Soluble,-4.46,1.67E-02,3.49E-05,Moderately soluble,-2.2,3.03E+00,6.32E-03,Soluble,Low,No,No,No,No,No,No,Yes,-8.73,2,0,1,1,3,0.17,0,0,1,5.44
