Table 2 Pharmacophore properties of best possible drug like molecules
ZINCI.D. | Predicted values- oral Bioavailability | Predicted Values - Passive Absorption (Human Intestinal) | Predicted Values - Probabilities of Health Effects | Predicted Values- acute toxicity (LD50, Mouse) | ||||
|---|---|---|---|---|---|---|---|---|
| Â | Â | Â | Â | Â | LD50 (mg/kg) | pLD50 | Lower limit | Upper limit |
ZINC00720614 | less than 30% | Maximum passive absorption: 100% Contribution from: Trancellular route = 100% Paracellular route = 0% Permeability: Human Jejunum scale (pH = 6.5): Pe, Jejunum = 3.09 × 10-4 cm/s Absorption rate: Ka = 0.091 min-1 | Blood- 0.99 Cardiovascular system-1.00 Gastrointestinal system-1.00 Kidney -0.99 Liver- 0.98 Lungs-0.82 | Ip | 1000.0 | -0.34 | -1.17 | 0.42 |
| Â | Â | Â | Â | O | 800.0 | -0.24 | -1.81 | 0.92 |
| Â | Â | Â | Â | Iv | 62.0 | 0.87 | -0.18 | 2.24 |
| Â | Â | Â | Â | S | 950.0 | -0.32 | -1.90 | 1.43 |
ZINC01068126 | less than 30% | Ma × imum passive absorption: 100% Contribution from: Trancellular route = 100% Paracellular route = 0% Permeability: Human Jejunum scale (pH = 6.5): Pe, Jejunum = 3.42 × 10-4 cm/s Absorption rate: Ka = 0.093 min-1 | Blood- 0.99 Cardiovascular system-1.00 Gastrointestinal system-1.00 Kidney -0.99 Liver- 0.98 Lungs-0.82 | Ip | 620.0 | -0.13 | -1.01 | 0.64 |
| Â | Â | Â | Â | O | 610.0 | -0.13 | -1.69 | 1.04 |
| Â | Â | Â | Â | Iv | 48.0 | 0.98 | -0.05 | 2.27 |
| Â | Â | Â | Â | S | 640.0 | -0.15 | -1.73 | 1.56 |
ZINC09291743 | less than 30% | Maximum passive absorption: 100% Contribution from: Trancellular route = 100% Paracellular route = 0% Permeability: Human Jejunum scale (pH = 6.5): Pe, Jejunum = 5.94 × 10-4 cm/s Absorption rate: Ka = 0.100 min-1 | Blood- 0.98 Cardiovascular system-.96 Gastrointestinal system-1.00 Kidney -0.96 Liver- 0.92 Lungs-0.97 | Ip | 590.0 | -0.13 | -1.13 | 0.73 |
| Â | Â | Â | Â | O | 850.0 | -0.29 | -1.76 | 0.36 |
| Â | Â | Â | Â | Iv | 43.0 | 1.00 | 0.20 | 2.40 |
| Â | Â | Â | Â | S | 920.0 | -0.32 | -1.91 | 1.42 |
ZINC02090678 | between 30% and 70% | Maximum passive absorption: 100% Contribution from: Trancellular route = 100% Paracellular route = 0% Permeability: Human Jejunum scale (pH = 6.5): Pe, Jejunum = 5.42 × 10-4 cm/s Absorption rate: Ka = 0.100 min-1 | Blood- 0.88 Cardiovascular system-0.82 Gastrointestinal system-0.82 Kidney -0.31 Liver- 0.63 Lungs-0.98 | Ip | 420.0 | -0.04 | -1.08 | 0.85 |
| Â | Â | Â | Â | O | 1100.0 | -0.45 | -1.97 | 0.33 |
| Â | Â | Â | Â | Iv | 54.0 | 0.85 | -0.28 | 2.30 |
| Â | Â | Â | Â | S | 590.0 | -0.19 | -1.83 | 1.32 |
ZINC00663057 | between 30% and 70% | Maximum passive absorption: 100% Contribution from: Trancellular route = 100% Paracellular route = 0% Permeability: Human Jejunum scale (pH = 6.5): Pe, Jejunum = 3.09 × 10-4 cm/s Absorption rate: Ka = 0.091 min-1 | Blood- 0.61 Cardiovascular system-0.36 Gastrointestinal system-0.53 Kidney -0.55 Liver- 0.42 Lungs-0.80 | Ip | 300.0 | 0.09 | -0.73 | 0.71 |
| Â | Â | Â | Â | O | 1000.0 | -0.43 | -1.89 | 0.06 |
| Â | Â | Â | Â | Iv | 84.0 | 0.65 | -0.31 | 1.84 |
| Â | Â | Â | Â | S | 440.0 | -0.07 | -1.86 | 1.07 |
ZINC02284065 | between 30% and 70% | Maximum passive absorption: 100% Contribution from: Trancellular route = 99% Paracellular route = 1% Permeability: Human Jejunum scale (pH = 6.5): Pe, Jejunum = 1.07 × 10-4 cm/s Absorption rate: Ka = 0.034 min-1 | Blood- 0.77 Cardiovascular system-0.01 Gastrointestinal system-0.77 Kidney -0.38 Liver- 0.43 Lungs-0.22 | Ip | 120.0 | 0.40 | -0.73 | 1.66 |
| Â | Â | Â | Â | O | 510.0 | -0.24 | -1.63 | 0.66 |
| Â | Â | Â | Â | Iv | 110.0 | 0.42 | -1.02 | 2.16 |
| Â | Â | Â | Â | S | 570.0 | -0.29 | -1.86 | 1.75 |