Natural Product: ENC001177

NPs Basic Information

Download MOL File
Name
6-Amino-1-hexanol, TMS derivative
Molecular Formula C9H23NOSi
IUPAC Name*
6-trimethylsilyloxyhexan-1-amine
SMILES
C[Si](C)(C)OCCCCCCN
InChI
InChI=1S/C9H23NOSi/c1-12(2,3)11-9-7-5-4-6-8-10/h4-10H2,1-3H3
InChIKey
LYCNGDWFSVYEHD-UHFFFAOYSA-N
Synonyms
6-Amino-1-hexanol, TMS derivative; 1-Hexanol, 6-amino, O-TMS; 6-Amino-1-hexanol, trimethylsilyl ether; 6-[(Trimethylsilyl)oxy]hexan-1-amine #
CAS NA
PubChem CID 529165
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: 189.37 ALogp: 2.4
HBD: 1 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 35.2 Aromatic Rings: 0
Heavy Atoms: 12 QED Weighted: 0.493

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.026 MDCK Permeability: 0.00009590
Pgp-inhibitor: 0.622 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.046 Plasma Protein Binding (PPB): 72.05%
Volume Distribution (VD): 1.716 Fu: 13.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.696 CYP1A2-substrate: 0.922
CYP2C19-inhibitor: 0.053 CYP2C19-substrate: 0.86
CYP2C9-inhibitor: 0.021 CYP2C9-substrate: 0.678
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.855
CYP3A4-inhibitor: 0.047 CYP3A4-substrate: 0.2

ADMET: Excretion

Clearance (CL): 5.308 Half-life (T1/2): 0.578

ADMET: Toxicity

hERG Blockers: 0.086 Human Hepatotoxicity (H-HT): 0.158
Drug-inuced Liver Injury (DILI): 0.028 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.06 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.895 Carcinogencity: 0.085
Eye Corrosion: 0.999 Eye Irritation: 0.452
Respiratory Toxicity: 0.974
*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.