NPs Basic Information

Name
1-Undecyne
Molecular Formula C11H20
IUPAC Name*
undec-1-yne
SMILES
CCCCCCCCCC#C
InChI
InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3
InChIKey
YVSFLVNWJIEJRV-UHFFFAOYSA-N
Synonyms
1-Undecyne; 2243-98-3; undec-1-yne; undecyne; 102681-76-5; Y07U3Q24US; NSC-87633; 1-C11H20; Rutylidene; UNII-Y07U3Q24US; NSC87633; EINECS 218-825-1; NSC 87633; 1-Undecyne, AldrichCPR; NCIOpen2_001194; DTXSID8062288; CHEBI:87545; CAA24398; ZINC1562201; MFCD00015063; AKOS006230421; AS-56253; CS-0206842; FT-0608328; U0033; D92754; EN300-124916; Q27159718
CAS 2243-98-3
PubChem CID 75249
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Acetylides
      • Class: No Rank at Level Class
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Acetylides

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: 152.28 ALogp: 5.1
HBD: 0 HBA: 0
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.373

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.444 MDCK Permeability: 0.00001250
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.443
30% Bioavailability (F30%): 0.957

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.93 Plasma Protein Binding (PPB): 96.73%
Volume Distribution (VD): 3.028 Fu: 1.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.975 CYP1A2-substrate: 0.445
CYP2C19-inhibitor: 0.771 CYP2C19-substrate: 0.8
CYP2C9-inhibitor: 0.539 CYP2C9-substrate: 0.923
CYP2D6-inhibitor: 0.524 CYP2D6-substrate: 0.097
CYP3A4-inhibitor: 0.336 CYP3A4-substrate: 0.116

ADMET: Excretion

Clearance (CL): 3.499 Half-life (T1/2): 0.256

ADMET: Toxicity

hERG Blockers: 0.058 Human Hepatotoxicity (H-HT): 0.044
Drug-inuced Liver Injury (DILI): 0.083 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.158 Maximum Recommended Daily Dose: 0.082
Skin Sensitization: 0.924 Carcinogencity: 0.336
Eye Corrosion: 0.971 Eye Irritation: 0.99
Respiratory Toxicity: 0.907
*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.