Natural Product: ENC000455

NPs Basic Information

Download MOL File
Name
1-Undecene
Molecular Formula C11H22
IUPAC Name*
undec-1-ene
SMILES
CCCCCCCCCC=C
InChI
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3
InChIKey
DCTOHCCUXLBQMS-UHFFFAOYSA-N
Synonyms
1-UNDECENE; 821-95-4; Undec-1-ene; n-1-Undecene; Undecene; 1-Hendecene; alpha-Undecene; alpha-Undecylene; alpha-Nonylethylene; Hendecene; Undecene-1; .alpha.-Undecene; A-Undecene; MFCD00008956; NSC-73983; 1446756A8F; CCRIS 5720; HSDB 1090; EINECS 212-483-7; NSC 73983; UNII-1446756A8F; 1-Undecene, 97%; .ALPHA.-UNDECYLENE; 1-UNDECENE [HSDB]; .ALPHA.-NONYLETHYLENE; DTXSID5061168; CHEBI:77444; NSC73983; ZINC1699445; EINECS 271-214-1; LMFA11000332; STL453737; AKOS009156849; LS-14020; DB-056580; FT-0608327; U0025; U0052; D92764; EC 271-214-1; Q14745306
CAS 821-95-4
PubChem CID 13190
ChEMBL ID NA
*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: 154.29 ALogp: 6.2
HBD: 0 HBA: 0
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.346

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.49 MDCK Permeability: 0.00001590
Pgp-inhibitor: 0.015 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.284
30% Bioavailability (F30%): 0.613

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.98 Plasma Protein Binding (PPB): 96.88%
Volume Distribution (VD): 1.367 Fu: 3.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.936 CYP1A2-substrate: 0.411
CYP2C19-inhibitor: 0.62 CYP2C19-substrate: 0.339
CYP2C9-inhibitor: 0.377 CYP2C9-substrate: 0.91
CYP2D6-inhibitor: 0.118 CYP2D6-substrate: 0.595
CYP3A4-inhibitor: 0.475 CYP3A4-substrate: 0.118

ADMET: Excretion

Clearance (CL): 5.219 Half-life (T1/2): 0.224

ADMET: Toxicity

hERG Blockers: 0.045 Human Hepatotoxicity (H-HT): 0.013
Drug-inuced Liver Injury (DILI): 0.036 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.949 Carcinogencity: 0.107
Eye Corrosion: 0.993 Eye Irritation: 0.985
Respiratory Toxicity: 0.361
*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.