NPs Basic Information

Name
1-Octadecene
Molecular Formula C18H36
IUPAC Name*
octadec-1-ene
SMILES
CCCCCCCCCCCCCCCCC=C
InChI
InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3
InChIKey
CCCMONHAUSKTEQ-UHFFFAOYSA-N
Synonyms
1-OCTADECENE; Octadec-1-ene; 112-88-9; OCTADECENE; alpha-Octadecene; .alpha.-Octadecene; Octadecene-1; H5ZUQ6V4AK; 27070-58-2; CHEBI:30824; NSC-66460; Alkenes, C14-20 .alpha.-; 1-Octadecene, analytical standard; Octadecylene alpha-; UNII-H5ZUQ6V4AK; 1-octadecen; alpha-octadecylene; octadeca-1-ene; 1-Octadene; Neodene 18; EINECS 204-012-9; EINECS 248-205-6; NSC 66460; Octadecylene .alpha.-; Octadecylene, .alpha.-; AI3-06521; OCTADECENE [INCI]; OCTADECENE, 1-; DSSTox_CID_6932; EC 204-012-9; EC 248-205-6; DSSTox_RID_78260; DSSTox_GSID_26932; CHEMBL3187417; DTXSID3026932; 1- octadecene, alpha- octadecene; NSC66460; Tox21_202739; 1-Octadecene, >=95.0% (GC); LMFA11000325; MFCD00009003; ZINC59696736; 1-Octadecene, technical grade, 90%; AKOS015904365; 1-Octadecene, technical, ~85% (GC); 1-octadecene [standard material for gc]; NCGC00260287-01; BS-42192; CAS-112-88-9; DB-041130; FT-0608173; O0008; S0348; F71291; J-002862; W-108634; Q10859725
CAS 112-88-9
PubChem CID 8217
ChEMBL ID CHEMBL3187417
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Unsaturated aliphatic hyd
          • Direct Parent: Unsaturated aliphatic hyd

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 252.5 ALogp: 10.0
HBD: 0 HBA: 0
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 18 QED Weighted: 0.218

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.833 MDCK Permeability: 0.00000987
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.183
30% Bioavailability (F30%): 0.884

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.135 Plasma Protein Binding (PPB): 100.29%
Volume Distribution (VD): 3.168 Fu: 1.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.243 CYP1A2-substrate: 0.184
CYP2C19-inhibitor: 0.369 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.106 CYP2C9-substrate: 0.946
CYP2D6-inhibitor: 0.343 CYP2D6-substrate: 0.203
CYP3A4-inhibitor: 0.408 CYP3A4-substrate: 0.053

ADMET: Excretion

Clearance (CL): 4.337 Half-life (T1/2): 0.056

ADMET: Toxicity

hERG Blockers: 0.164 Human Hepatotoxicity (H-HT): 0.008
Drug-inuced Liver Injury (DILI): 0.054 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.04
Skin Sensitization: 0.968 Carcinogencity: 0.051
Eye Corrosion: 0.995 Eye Irritation: 0.952
Respiratory Toxicity: 0.29
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.