water

Molecular & Flavor Profile
Common name: water
IUPAC name: oxidane
SMILES: O
CAS: 7732-18-5
Flavor Profile: odorless
FEMA Flavor Profile: Not Available
FEMA Number: Not Available
Taste: tasteless
Odor: odorless
Functional Groups: Not Available
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External IDs  

PubChem ID: 962
FooDB ID: FDB013390
SuperSweet ID: NA
BitterDB ID: NA
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Mol2 2D Image SDF JSON

Entities that contain water

  • Origin of this compound is unknown

Physicochemical Properties

  • Molecular weight: 18.015 g/mol
  • HBD count: 1
  • HBA count: 1
  • Number of rotatable bonds: 0
  • Complexity: 0.0
  • Topological Polor Surface Area: 1.0 A^2
  • Monoisotopic Mass: 18.011 g/mol
  • Exact Mass: 18.011 g/mol
  • XlogP: -0.5
  • Charge: 0 C(coulomb)
  • Heavy Atom Count: 1
  • Atom Stereocenter Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Bond Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently Bonded Unit Count: 1
  • InChI: InChI=1S/H2O/h1H2
  • Volume 3D: 14.7

Nomenclature

  • Common name: water
  • IUPAC name: oxidane
  • CAS numbers: 7732-18-5
  • SMILES: O
  • InChI: InChI=1S/H2O/h1H2

Description

  • Flavor profile: odorless
  • FooDB flavor profile: odorless
  • Odor: odorless
  • Taste: tasteless
  • Bitter compound: No

Natural Occurence

  • Occurrence summary: No curated occurrence record
  • Source entity count: 0

Composition

  • Molecular formula: H2O
  • Molecular composition: H: 0.112, O: 0.888
  • Number of atoms: 1

ADMET Properties

  • ADMET Solubility: 0.682
  • ADMET Solubility Level: 5.0
  • ADMET BBB Level: 4.0
  • ADMET EXT Hepatotoxic: -1.5429899999999999
  • ADMET EXT Hepatotoxic prediction md: True
  • ADMET EXT Hepatotoxic applicability: Molecular_Weight out of range. Value: 18.015. Training min, max, mean, SD: 28.053, 1701.2, 274.18, 173.2.
  • ADMET EXT Hepatotoxic applicability md: 9.23335
  • ADMET EXT Hepatotoxic applicability mdpvalue: 0.343638
  • ADMET Absorption Level: 2.0
  • ADMET EXT PPB: -3.42834
  • ADMET EXT PPB prediction: False
  • ADMET EXT PPB applicability: Molecular_Weight out of range. Value: 18.015. Training min, max, mean, SD: 32.042, 1463.3, 360.98, 174.2.
    Molecular_FractionalPolarSurfaceArea out of range. Value: 1. Training min, max, mean, SD: 0, 0.929, 0.26675, 0.1549.
  • ADMET EXT PPB applicability md: 14.1383
  • ADMET EXT PPB applicability mdpvalue: 5.516600000000001e-05
  • ADMET unknown AlogP98: 0.0
  • ADMET AlogP98: -0.36200000000000004
  • ADMET PSA 2D: 0.0

2D/3D Properties

  • Number of atoms: 1
  • Molecular formula: H2O
  • Molecular composition: H: 0.112, O: 0.888
  • Molecular mass: 18.0106 g/mol
  • Energy: 0.0 Kcal/M
  • AlogP: -0.20800000000000002
  • LogD: -0.20800000000000002
  • Molecular Solubilty: 1.472
  • Number of aromatic bonds: 0
  • Number of aromatic rings: 0
  • Number of H acceptor: 1
  • Number of H acceptor lipinski: 1
  • Number of H donor: 1
  • Number of H donor lipinski: 2
  • Number of H bonds: 0
  • Number of rings: 0
  • Surface area(SA): 31.5 A^2
  • Molecular SASA(Solvent accessible SA): 137.942 A^2
  • Radius of gyration: 0.00389 A
  • Molecular 3D SASA: 107.146 A^2

Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.