Natural Product: ENC001246

NPs Basic Information

Download MOL File
Name
2-Isopropyl-5-methyl-1-heptanol
Molecular Formula C11H24O
IUPAC Name*
5-methyl-2-propan-2-ylheptan-1-ol
SMILES
CCC(C)CCC(CO)C(C)C
InChI
InChI=1S/C11H24O/c1-5-10(4)6-7-11(8-12)9(2)3/h9-12H,5-8H2,1-4H3
InChIKey
QKPITXQYXIOHTB-UHFFFAOYSA-N
Synonyms
2-Isopropyl-5-methyl-1-heptanol; 5-methyl-2-propan-2-ylheptan-1-ol; CHEBI:84281; 5-methyl-2-(propan-2-yl)heptan-1-ol; Q27157645
CAS NA
PubChem CID 545941
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty alcohols

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: 172.31 ALogp: 3.9
HBD: 1 HBA: 1
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 12 QED Weighted: 0.645

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.212 MDCK Permeability: 0.00001480
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.135
30% Bioavailability (F30%): 0.258

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.771 Plasma Protein Binding (PPB): 91.03%
Volume Distribution (VD): 1.152 Fu: 5.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.294 CYP1A2-substrate: 0.692
CYP2C19-inhibitor: 0.048 CYP2C19-substrate: 0.865
CYP2C9-inhibitor: 0.293 CYP2C9-substrate: 0.473
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.144
CYP3A4-inhibitor: 0.061 CYP3A4-substrate: 0.355

ADMET: Excretion

Clearance (CL): 10.615 Half-life (T1/2): 0.365

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.035
Drug-inuced Liver Injury (DILI): 0.048 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.13 Carcinogencity: 0.046
Eye Corrosion: 0.856 Eye Irritation: 0.986
Respiratory Toxicity: 0.148
*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.