Natural Product: ENC001178

NPs Basic Information

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Name
5-(Trimethylsilyloxy)pentane-1-amine
Molecular Formula C8H21NOSi
IUPAC Name*
5-trimethylsilyloxypentan-1-amine
SMILES
C[Si](C)(C)OCCCCCN
InChI
InChI=1S/C8H21NOSi/c1-11(2,3)10-8-6-4-5-7-9/h4-9H2,1-3H3
InChIKey
QNGPFLOHTKCASJ-UHFFFAOYSA-N
Synonyms
5-Amino-1-pentanol, TMS derivative; 1-Pentanol, 5-amino, O-TMS; 5-(Trimethylsilyloxy)pentane-1-amine; 5-Amino-1-pentanol, trimethylsilyl ether; 5-[(Trimethylsilyl)oxy]pentan-1-amine #
CAS NA
PubChem CID 529179
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organometallic compounds
      • Class: Organometalloid compounds
        • Subclass: Organosilicon compounds
          • Direct Parent: Trialkylheterosilanes

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: 175.34 ALogp: 2.0
HBD: 1 HBA: 2
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 35.2 Aromatic Rings: 0
Heavy Atoms: 11 QED Weighted: 0.497

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.086 MDCK Permeability: 0.00037115
Pgp-inhibitor: 0.289 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.061 Plasma Protein Binding (PPB): 67.57%
Volume Distribution (VD): 1.576 Fu: 15.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.553 CYP1A2-substrate: 0.926
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.848
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.657
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.852
CYP3A4-inhibitor: 0.028 CYP3A4-substrate: 0.228

ADMET: Excretion

Clearance (CL): 5.65 Half-life (T1/2): 0.667

ADMET: Toxicity

hERG Blockers: 0.07 Human Hepatotoxicity (H-HT): 0.154
Drug-inuced Liver Injury (DILI): 0.025 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.056 Maximum Recommended Daily Dose: 0.036
Skin Sensitization: 0.845 Carcinogencity: 0.084
Eye Corrosion: 0.999 Eye Irritation: 0.406
Respiratory Toxicity: 0.973
*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.