phytochemdb

phytochemdb provides a curated database of 8,093 phytochemicals from 525 medicinal plants with molecular structures, chemical descriptors, physicochemical and ADMET annotations, and drug-likeness scores for computational drug design.

Key Features:

• Extensive Data Compilation: Compiles data for 525 medicinal plants and 8,093 phytochemicals.
• Comprehensive Molecular Information: Includes molecular formula, three-dimensional and two-dimensional structures, canonical SMILES, molecular weight, number of heavy atoms, aromatic heavy atoms, rotatable bonds, hydrogen bond acceptors and donors, molar refractivity, and topological polar surface area (TPSA).
• Physicochemical Properties and ADMET: Provides gastrointestinal absorption potential, Blood-Brain Barrier (BBB) permeability, P-glycoprotein substrate status, and inhibition profiles for CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4.
• Drug-likeness and Bioavailability Scores: Reports Log Kp, Ghose, Veber, Egan, Muegge metrics, bioavailability scores, PAINS, Brenk filters, Leadlikeness, synthetic accessibility, iLOGP, and Lipinski rule-of-five violations.
• Open Contribution Functionality: Accepts contributed phytochemical data from researchers who screen compounds experimentally.

Scientific Applications:

• Virtual Screening: Supports virtual screening of phytochemicals for hit identification in computational drug discovery.
• Lead Identification: Facilitates identification of potential lead compounds from medicinal plants using aggregated molecular and descriptor data.
• ADMET and Drug-likeness Assessment: Enables evaluation of drug-likeness, bioavailability, and ADMET-relevant properties including CYP inhibition, P-gp status, and BBB predictions.

Methodology:

Manually curated dataset management combined with integration of various computational tools and methodologies to compile molecular structures, descriptors, physicochemical properties, and ADMET annotations.