Table 6.
ADME/T toxicity predicted descriptors.
| Parameters |
H2L1 |
H2L2 |
|---|---|---|
| PHYSICO-CHEMICAL PROPERTY | ||
| Formula | C21H26N2O4 | C21H24Br2N2O4 |
| MW (G/Mol) | 370.44 g/mol | 528.23 g/mol |
| Num. Heavy Atoms | 27 | 29 |
| Fraction Csp3 | 0.33 | 0.33 |
| Num. Of Rotatable Bonds | 8 | 8 |
| Num. H-Bond Acceptors | 6 | 6 |
| Num. H-Bond Donors | 2 | 2 |
| Molar Refractivity | 108.88 | 124.28 |
| TPSA (A2) | 83.64 | 83.64 |
| LIPOPHILICITY | ||
| Log Po/W (Ilogp) | 4.06 | 4.74 |
| Log Po/W (XLOGP3) | 3.19 | 4.57 |
| Log Po/W (WLOGP) | 3.68 | 5.20 |
| Log Po/W (MLOGP) | 1.62 | 2.80 |
| Log Po/W (SILICOS-IT) | 5.00 | 6.39 |
| Consensus Log Po/W | 3.51 | 4.74 |
| WATER SOLUBILITY | ||
| Log S (ESOL) Solubility Class |
−3.95 Soluble |
−5.77 moderately Soluble |
| Log S (ALI) Solubility Class |
−4.62 moderately Soluble |
−6.05 Poorly soluble |
| Log S (SILICOS-IT) Solubility Class |
−5.79 moderately soluble |
−7.33 Poorly soluble |
| PHARMACOKINETICS | ||
| GI Absorption | High | High |
| BBB Permeation | No | No |
| P-Gp Substrate | No | No |
| CYP1A2 Inhibitor | No | No |
| CYP2C19 Inhibitor | No | Yes |
| CYP2C9 Inhibitor | No | Yes |
| CYP2D6 Inhibitor | Yes | No |
| CYP3A4 Inhibitor | Yes | Yes |
| Log Kp (Skin Permeation) | −6.29 cm/s | −6.28 cm/s |
| DRUG LIKENESS | ||
| Violation Of Lipinski's Rule Of Five | Yes | Yes |
| Ghose | Yes | No |
| Violation Of Veber Rule | Yes | Yes |
| Egan | Yes | Yes |
| Muegge | Yes | Yes |
| Bioavailability Score | 0.55 | 0.55 |
| MEDICINAL CHEMISTRY | ||
| Leadlikeness | NO | NO |
| Synthetic Accessibility | 3.18 | 3.43 |
| TOXICITY | ||
| ADMET-EXT-CYP2D6 | −2.12503 | −3.7762 |
| ADMET-EXT-CYP2D6#prediction | False | False |
| ADMET-EXT-CYP2D6-Applicability | Within Expected Range | Within Expected Range |
| ADMET-EXT-CYP2D6-Applicability#MD | 11.3664 | 11.566 |
| ADMET-EXT-CYP2D6-Applicability#MDpvalue | 0.0109541 | 0.00733465 |
| ADMET-EXT- Hepatotoxic | −0.131477 | 1.51172 |
| ADMET-EXT- Hepatotoxic #prediction | True | True |
| ADMET-EXT- Hepatotoxic Applicability | Within Expected Range | Within Expected Range |
| ADMET-EXT- Hepatotoxic Applicability #MD | 11.374 | 11.4464 |
| ADMET-EXT- Hepatotoxic Applicability #MDpvalue | 0.00176447 | 0.00136254 |
| ADMET-EXT-PPB | 1.79107 | 0.993801 |
| ADMET-EXT-PPB #Prediction | True | True |
| ADMET-EXT-PPB- Applicability | Within Expected Range | Within Expected Range |
| ADMET-EXT-PPB- Applicability #MD | 11.6676 | 11.1673 |
| ADMET-EXT-PPB- Applicability #MDpvalue | 0.185727 | 0.400759 |