3D Molecular Structure
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Atom Color Scheme
- Carbon (C) - Light Grey
- Oxygen (O) - Red
- Nitrogen (N) - Blue
- Sulfur (S) - Yellow
- Chlorine (Cl) - Green
- Phosphorus (P) - Pink
- Fluorine (F) - Purple
- Bromine (Br) - Orange
- Hydrogen (H) - White
Colors follow the CPK coloring convention commonly used in molecular visualization.
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Predicted Properties
logP
Ideal range: 0-3
4.35989
High lipophilicity. May have permeability issues due to poor water solubility. Potential for accumulation in fatty tissues and hepatocytes. Consider formulation enhancements (nanoparticles, solubilizers). Common in lipophilic CNS drugs.
Molecular Weight
Ideal range: <500
300.41000g/mol
Good (moderate bioavailability. May show some permeability limitations. Common range for successful drugs)
Polar Surface Area
Ideal range: <140
85.76000Ų
Good (moderate permeability, suitable for oral administration. Optimal range for most systemic drugs with balanced solubility/permeability)
Rotatable Bonds
Ideal range: <5
4
Very good (preferred range for CNS drugs and compounds requiring high bioavailability. Balanced flexibility for binding)
Note: the values of the quantities are calculated using the rdkit library and LogP is the prediction of our machine learning model.
Try these examples:
CCO (Ethanol)
C1CCCCC1 (Cyclohexane)
CN(C)C=O (DMF)
C1=CC=CC=C1 (Benzene)
CC(=O)O (Acetic acid)
CCOC(=O)C (Ethyl acetate)