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Table 2 Pharmacophore properties of best possible drug like molecules

From: Virtual screening and evaluation of Ketol-Acid Reducto-Isomerase (KARI) as a putative drug target for Aspergillosis

ZINCI.D. Predicted values- oral Bioavailability Predicted Values - Passive Absorption (Human Intestinal) Predicted Values - Probabilities of Health Effects Predicted Values- acute toxicity (LD50, Mouse)
      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
     O 800.0 -0.24 -1.81 0.92
     Iv 62.0 0.87 -0.18 2.24
     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
     O 610.0 -0.13 -1.69 1.04
     Iv 48.0 0.98 -0.05 2.27
     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
     O 850.0 -0.29 -1.76 0.36
     Iv 43.0 1.00 0.20 2.40
     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
     O 1100.0 -0.45 -1.97 0.33
     Iv 54.0 0.85 -0.28 2.30
     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
     O 1000.0 -0.43 -1.89 0.06
     Iv 84.0 0.65 -0.31 1.84
     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
     O 510.0 -0.24 -1.63 0.66
     Iv 110.0 0.42 -1.02 2.16
     S 570.0 -0.29 -1.86 1.75
  1. ** Ip- Intraperitoneal; O - Oral; Iv- Intravenous; S-Subcutaneous