Natural Product: ENC000182

NPs Basic Information

Download MOL File
Name
3-Methylpentane
Molecular Formula C6H14
IUPAC Name*
3-methylpentane
SMILES
CCC(C)CC
InChI
InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
InChIKey
PFEOZHBOMNWTJB-UHFFFAOYSA-N
Synonyms
3-METHYLPENTANE; 96-14-0; Pentane, 3-methyl-; 3-Methyl-pentane; Diethylmethylmethane; XD8O3ML76T; CHEBI:88373; NSC-66497; 3-Methylpentane, analytical standard; UNII-XD8O3ML76T; HSDB 5300; 3-methyl pentane; EINECS 202-481-4; NSC 66497; AI3-28852; 1,2-DIMETHYLBUTENE; 3-Methylpentane, >=99%; (C2H5)2CHCH3; CHEMBL357767; DTXSID8052647; NSC66497; ZINC1693925; MFCD00009342; AKOS015841880; DB-057623; FT-0616168; M0383; Q223107; J-002021
CAS 96-14-0
PubChem CID 7282
ChEMBL ID CHEMBL357767
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Saturated hydrocarbons
        • Subclass: Alkanes
          • Direct Parent: Branched alkanes

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: 86.18 ALogp: 3.2
HBD: 0 HBA: 0
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 0
Heavy Atoms: 6 QED Weighted: 0.484

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.201 MDCK Permeability: 0.00002320
Pgp-inhibitor: 0 Pgp-substrate: 0.016
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.058
30% Bioavailability (F30%): 0.166

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.99 Plasma Protein Binding (PPB): 83.78%
Volume Distribution (VD): 1.815 Fu: 13.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.922 CYP1A2-substrate: 0.857
CYP2C19-inhibitor: 0.303 CYP2C19-substrate: 0.844
CYP2C9-inhibitor: 0.387 CYP2C9-substrate: 0.436
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.136
CYP3A4-inhibitor: 0.033 CYP3A4-substrate: 0.227

ADMET: Excretion

Clearance (CL): 9.511 Half-life (T1/2): 0.528

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.024
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.112 Maximum Recommended Daily Dose: 0.024
Skin Sensitization: 0.176 Carcinogencity: 0.12
Eye Corrosion: 0.992 Eye Irritation: 0.994
Respiratory Toxicity: 0.398
*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.