Table 7 In silico drug-likeness and ADMET parameters of the top two docked phytochemicals
Dihydroactinidiolide | 1H-Indole-3-ethanamine | Thymol | |
|---|---|---|---|
Molecular weight (g/mol) | 180.24 | 160.22 | 150.22 |
Num. arom. Heavy atoms | 0 | 9 | 6 |
Num. heavy atoms | 13 | 12 | 11 |
Num. H-bond acceptors | 2 | 1 | 1 |
Num. rotatable bonds | 0 | 2 | 1 |
Hydrogen bond donor | 0 | 2 | 1 |
cLogP | 2.29 | 1.54 | 2.32 |
Molar refractivity | 51.35 | 50.78 | 48.01 |
TPSA (Å2) | 26.30 | 41.81 | 20.23 |
Drug-likeness | |||
Lipinski | Yes | Yes | Yes |
Veber | Yes | Yes | Yes |
Ghose | Yes | Yes | No (MW < 160) |
Egan | Yes | Yes | Yes |
Bioavailability score | 0.55 | 0.55 | 0.17 |
Absorption (probability) | |||
(b) Admet SAR | |||
HIA | HIA + (1.0) | HIA + (0.767) | HIA + (0.805) |
Blood–brain barrier | BBB + (0.9545) | BBB + (0.939) | BBB + (0.0568) |
P-glycoprotein substrate | Negative (0.5333) | Negative (0.279) | Negative (0. 037) |
Caco-2 permeability Cm/s | Caco2 + (0.6787) | Caco2 + (0.066) | Caco2 + (0.576) |
Distribution (probability) | |||
PPB % | 64.639 | 53.854 | 80.06 |
Metabolism (probability) | |||
CYP450 1A2 inhibitor | Negative (0.563) | Positive (0.968) | Positive (0.799) |
CYP450 1A2 substrate | Negative (0.408) | Positive (0.556) | Positive (0.566) |
CYP450 3A4 inhibitor | Negative (0.866) | Negative (0.205) | Negative (0.118) |
CYP450 2C9 inhibitor | Negative (0.900) | Negative (0.049) | Negative (0.337) |
CYP450 2C9 substrate | Negative (0.8401) | Negative (0.607) | Negative (0.643) |
CYP450 2C19 inhibitor | Positive (0.5211) | Negative (0.122) | Negative (0.735) |
CYP450 2C19 substrate | Negative (0.452) | Positive (0.452) | Positive (0.491) |
CYP450 2D6 inhibitor | Negative (0.922) | Negative (0.9022) | Negative (0.386) |
CYP450 2D6 substrate | Negative (0.922) | Negative (0.505) | Positive (0.72) |
Elimination | |||
T1/2 (half life time) | 0.013 h | 1.216 h | 1.313 h |
CL (clearance rate) mL/min/kg | 13.57 | 2.29 | 2.235 |
Toxicity | |||
hERG blockers | Negative (0.235) | Negative (0.222) | Negative (0.899) |
AMES | Negative (0.937) | Negative (0.933) | Negative (0.928) |
Carcinogen | Negative (0.918) | Negative (0.925) | Negative (0.719) |
SkinSen | Negative (0.713) | Negative (0.236) | Negative (0.235) |
LD50 (LD50 of acute toxicity) | 1.948 -log mol/kg (2031.74 mg/kg) | 2.497 -log mol/kg (510.172 mg/kg) | 2.705 -log mol/kg (507.65 mg/kg) |