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Pentanal ID: ALA18602
Chembl Id: CHEMBL18602
Cas Number: 110-62-3
PubChem CID: 8063
Product Number: W12756
Max Phase: Preclinical
Molecular Formula: C5H10O
Molecular Weight: 86.13
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: Pentanal | PENTANAL|Valeraldehyde|110-62-3|n-Pentanal|n-Valeraldehyde|Valeric aldehyde|Valeral|Valeryl aldehyde|Amylaldehyde|Amyl aldehyde|Butyl formal|Valeric acid aldehyde|Valerylaldehyde|n-Valeric aldehyde|Valerianic aldehyde|Pentyl aldehyde|1-pentanal|FEMA No. 3098|FEMA Number 3098|n-Valeraldehyde (natural)|NSC 35404|CCRIS 3220|HSDB 851|pentan-1-al|EINECS 203-784-4|BRN 1616304|DTXSID7021653|UNII-B975S3014W|CHEBI:84069|AI3-16105|n-C4H9CHO|MFCD00007026|NSC-35404|B975S3014W|CHEMBL18602|DTXCID00 Show More⌵
Canonical SMILES: CCCCC=O
Standard InChI: InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
Standard InChI Key: HGBOYTHUEUWSSQ-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 86.13Molecular Weight (Monoisotopic): 86.0732AlogP: 1.38#Rotatable Bonds: 3Polar Surface Area: 17.07Molecular Species: NEUTRALHBA: 1HBD: 0#RO5 Violations: 0HBA (Lipinski): 1HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 1.21CX LogD: 1.21Aromatic Rings: 0Heavy Atoms: 6QED Weighted: 0.37Np Likeness Score: 2.01
References 1. Vincek WC, Aldrich CS, Borchardt RT, Grunewald GL.. (1981) Importance of the aromatic ring in adrenergic amines. 5. Nonaromatic analogues of phenylethanolamine as inhibitors of phenylethanolamine N-methyltransferase: role of hydrophobic and steric interactions., 24 (1): [PMID:7205880 ] [10.1021/jm00133a003 ] 2. PubChem BioAssay data set, 3. Kim YS, Shin DH.. (2004) Volatile constituents from the leaves of Callicarpa japonica Thunb. and their antibacterial activities., 52 (4): [PMID:14969531 ] [10.1021/jf034936d ] 4. Hammond DG, Rangel S, Kubo I.. (2000) Volatile aldehydes are promising broad-spectrum postharvest insecticides., 48 (9): [PMID:10995371 ] [10.1021/jf000233+ ] 5. PubChem BioAssay data set,
