LogP (Octanol-Water Partition Coefficient)

LogP is a measure of a compound's lipophilicity (its preference for a fatty or oily environment versus a water-based one). It's a critical parameter in drug design, as it influences how a drug is absorbed and distributed in the body.

Descriptors.MolLogP() is the function that is used to calculate the molecular weight of a compound.

1. Calculate the LogP of Butane (Figure 1).

Code:

butane_smiles = "CCCC"

butane_mol = Chem.MolFromSmiles(butane_smiles)

# Calculate Log P

butane_mw =Descriptors.MolLogP(butane_mol)

print(f"LogP of Butane: {butane_mw:.2f}")

2. Calculate the LogP of Benzene (Figure 2).

Code:

benzene_smiles = "c1ccccc1"

benzene_mol = Chem.MolFromSmiles(benzene_smiles)

# Calculate LogP

benzene_mw = Descriptors.MolLogP(benzene_mol)

print(f"LogP of Benzene: {benzene_mw:.2f}")

3. Calculate the LogP of Aspirin (Figure 3).

Code:

aspirin_smiles = "CC(=O)OC1=CC=CC=C1C(=O)O"

aspirin_mol = Chem.MolFromSmiles(aspirin_smiles)

# Calculate Log P

aspirin_mw = Descriptors.MolLogP(aspirin_mol)

print(f"LogP of Aspirin: {aspirin_mw:.2f}")

4. Calculate the LogP of Butanol (Figure 4).

Code:

butanol_smiles = "CCCCO"

butanol_mol = Chem.MolFromSmiles(butanol_smiles)

# Calculate Log P

butanol_mw = Descriptors.MolLogP(butanol_mol)

print(f"LogP of Butanol: {butanol_mw:.2f}")

5. Calculate the LogP of Sodium Propionate (Figure 4).

Code:

sodiumpropionate_smiles = "CCC(=O)[O-].[Na+]"

sodiumpropionate_mol = Chem.MolFromSmiles(sodiumpropionate_smiles)

# Calculate LogP

sodiumpropionate_mw = Descriptors.MolLogP(sodiumpropionate_mol)

print(f"LogP of Sodium propionate: {sodiumpropionate_mw:.2f}")