ADMET of MB JSON STRING DATAFRAME

 import pandas as pd

import json

# Define the data as a dictionary

data = {

    "Physicochemical Property": {

        "Molecular Weight (MW)": 424.14,

        "Volume": 444.27,

        "Density": 0.955,

        "nHA": 6.0,

        "nHD": 1.0,

        "nRot": 4.0,

        "nRing": 4.0,

        "MaxRing": 10.0,

        "nHet": 6.0,

        "fChar": 0.0,

        "nRig": 27.0,

        "Flexibility": 0.148,

        "Stereo Centers": 0.0,

        "TPSA": 81.3,

        "logS": -4.438,

        "logP": 4.138,

        "logD7.4": 3.039,

        "pka (Acid)": 4.266,

        "pka (Base)": 1.947,

        "Melting point": 198.253,

        "Boiling point": 314.451

    },

    "Medicinal Chemistry": {

        "QED": 0.511,

        "SAscore": "Easy",

        "GASA": "Easy",

        "Fsp3": 0.115,

        "MCE-18": 23.0,

        "NPscore": -0.742,

        "Lipinski Rule": "Accepted",

        "Pfizer Rule": "Accepted",

        "GSK Rule": "Rejected",

        "GoldenTriangle": "Accepted",

        "PAINS": 0,

        "Alarm_NMR Rule": 0,

        "BMS Rule": 0,

        "Chelating Rule": 0,

        "Colloidal aggregators": 0.73,

        "FLuc inhibitors": 0.175,

        "Blue fluorescence": 0.277,

        "Green fluorescence": 0.766,

        "Reactive compounds": 0.004,

        "Promiscuous compounds": 0.011

    },

    "Absporption": {

        "Caco-2 Permeability": -4.882,

        "MDCK Permeability": -4.666,

        "PAMPA": '++',

        "Pgp inhibitor": '---',

        "Pgp substrate": '---',

        "HIA": '---',

        "F20%": '---',

        "F30%": '---',

        "F50%": '---'

    },

    "Distribution": {

        "PPB": '99.0%',

        "VDss": -0.35,

        "BBB": '---',

        "Fu": '0.5%',

        "OATP1B1 inhibitor": '---',

        "OATP1B3 inhibitor": '--',

        "BCRP inhibitor": '---',

        "MRP1 inhibitor": '-',

        "BSEP inhibitor": '+++'

    },

    "Metabolism": {

        "CYP1A2 inhibitor": '---',

        "CYP1A2 substrate": '-',

        "CYP2C19 inhibitor": '---',

        "CYP2C19 substrate": '---',

        "CYP2C9 inhibitor": '--',

        "CYP2C9 substrate": '---',

        "CYP2D6 inhibitor": '---',

        "CYP2D6 substrate": '---',

        "CYP3A4 inhibitor": '---',

        "CYP3A4 substrate": '---',

        "CYP2B6 inhibitor": '---',

        "CYP2B6 substrate": '---',

        "CYP2C8 inhibitor": '+',

        "HLM Stability": '---'

    },

    # Add Excretion section

    # Add Toxicophore Rules section

    # Add Toxicity section

    # Add Tox21 Pathway section

}

# Convert to DataFrame

df = pd.DataFrame.from_dict(data, orient='index').T

# Convert to JSON string

json_string = df.to_json(orient="records", indent=4)

print("JSON String:\n", json_string)