Table 1 Absorption, Distribution, Metabolism, Excretion and Toxicity analysis of top 2 inhibitors.
Parameter | Molecule | ZINC70666503 | ZINC13000658 |
|---|---|---|---|
Physicochemical properties | Formula | C21H19N3O3 | C19H16ClN5O2 |
MW (g/mol) | 361.39 | 381.82 | |
#Rotatable bonds | 6 | 4 | |
#H-bond acceptors | 3 | 5 | |
#H-bond donors | 2 | 2 | |
MR | 105.14 | 105.26 | |
TPSA Å2 | 76.12 | 94.74 | |
Lipophilicity | iLOGP | 2.66 | 2.18 |
XLOGP3 | 2.01 | 1.89 | |
WLOGP | 2.92 | 2.14 | |
MLOGP | 2.12 | 2.14 | |
Silicos-IT Log P | 3.53 | 4.12 | |
Consensus Log P | 2.65 | 2.49 | |
Solubility class | ESOL Log S | − 3.47 | − 3.68 |
ESOL Solubility (mg/ml) | 1.22–01 | 7.94–02 | |
ESOL Solubility (mol/l) | 3.38–04 | 2.08–04 | |
ESOL Class | Soluble | Soluble | |
Pharmacokinetics | GI absorption | High | High |
BBB permeant | Yes | No | |
Pgp substrate | Yes | No | |
CYP1A2 inhibitor | Yes | No | |
CYP2C19 inhibitor | No | No | |
CYP2C9 inhibitor | Yes | No | |
CYP2D6 inhibitor | No | No | |
CYP3A4 inhibitor | Yes | No | |
log Kp (cm/s) | − 7.08 | − 7.29 | |
Toxicity | AMES Toxicity | No | Yes |
Carcinogens | No | No | |
Biodegradation | No | No | |
Acute Oral Toxicity log(1/(mol/kg)) | III, 1.85 | III, 1.774 | |
Mutagenicity | No | No | |
Tumorigenicity | No | No | |
Irritating effects | No | No | |
Reproductive effects | No | No | |
Caco-2 Permeability (LogPapp, cm/s) | No | No | |
Drug likeliness | Lipinski #violations | 0 | 0 |
Ghose #violations | 0 | 0 | |
Druglikeness | 4.56 | 6.33 | |
Drug-score | 0.87 | 0.82 |
