TPSA: Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.
Calculated with SWISSADME (
http://www.swissadme.ch/)
iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.
XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry
WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.
MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.
SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com
Consensus Log P(o/w): Average of all five predictions
Calculated with SWISSADME (
http://www.swissadme.ch/)
ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.
Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly
Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.
SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com
Calculated with SWISSADME (
http://www.swissadme.ch/)
Gatrointestinal absorption: according to the white of the BOILED-Egg. For details please refer to this article: A BOILED-Egg to predict gastrointestinal absorption and brain penetration of small molecules. ChemMedChem (2016) 11(11):1117-1121.
BBB permeant: Blood barrier brain permeation according to the yolk of the BOILED-Egg. For details please refer to this article: A BOILED-Egg to predict gastrointestinal absorption and brain penetration of small molecules. ChemMedChem (2016) 11(11):1117-1121.
Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91
Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87
Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81
Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87
Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86
Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.
Calculated with SWISSADME (
http://www.swissadme.ch/)
Lipinski (Pfizer) filter violations: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5
Ghose filter violations: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70
Veber (GSK) filter violations: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140
Egan (Pharmacia) filter violations: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6
Muegge (Bayer) filter violations: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5
Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.
Calculated with SWISSADME (
http://www.swissadme.ch/)