Natural Product: ENC000791

NPs Basic Information

Download MOL File
Name
1,2,4-Trimethylcyclohexane
Molecular Formula C9H18
IUPAC Name*
1,2,4-trimethylcyclohexane
SMILES
CC1CCC(C(C1)C)C
InChI
InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3
InChIKey
VCJPCEVERINRSG-UHFFFAOYSA-N
Synonyms
1,2,4-Trimethylcyclohexane; 2234-75-5; Cyclohexane, 1,2,4-trimethyl-; 7667-60-9; 1678-80-4; Cyclohexane, 1,2,4-trimethyl-, (1R,2R,4R)-rel-; EINECS 218-783-4; NSC 18907; AI3-18880; 1,4-Trimethylcyclohexane; Cyclohexane,2,4-trimethyl-; 1,2,4-Trimethyl cyclohexane; Cyclohexane, 1,2,4-trimethyl-, (1alpha,2beta,4beta)-; DTXSID60862883; CAA23475; NSC18907; LMFA11000635; MFCD00019385; NSC 73967; NSC-18907; AKOS015903384; (1S,2r,4s)-1,2,4-trimethylcyclohexane; DB-045874; DS-015932; (1R,2R,4R)-1,2,4-trimethyl-cyclohexane; CS-0450064; FT-0634154; FT-0773851; T0825; J-500297; 3-[2-(3-CHLORO-PHENYL)-ETHYL]-PYRIDINE-2-CARBOXYLICACIDTERT-BUTYLAMIDE
CAS 2234-75-5
PubChem CID 91517
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Saturated hydrocarbons
        • Subclass: Cycloalkanes
          • Direct Parent: Cycloalkanes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 126.24 ALogp: 4.0
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.462

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.386 MDCK Permeability: 0.00001590
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.097
30% Bioavailability (F30%): 0.557

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.875 Plasma Protein Binding (PPB): 93.69%
Volume Distribution (VD): 2.125 Fu: 6.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.853 CYP1A2-substrate: 0.849
CYP2C19-inhibitor: 0.178 CYP2C19-substrate: 0.906
CYP2C9-inhibitor: 0.515 CYP2C9-substrate: 0.659
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.315
CYP3A4-inhibitor: 0.126 CYP3A4-substrate: 0.307

ADMET: Excretion

Clearance (CL): 13.967 Half-life (T1/2): 0.235

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.078
Drug-inuced Liver Injury (DILI): 0.577 AMES Toxicity: 0.035
Rat Oral Acute Toxicity: 0.031 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.791 Carcinogencity: 0.196
Eye Corrosion: 0.985 Eye Irritation: 0.986
Respiratory Toxicity: 0.374
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000950 0.432 D04CSZ 0.432
ENC001888 0.395 D0V8HA 0.244
ENC001887 0.394 D0S3WH 0.231
ENC000411 0.359 D0N6FH 0.231
ENC000578 0.356 D0Y5ZA 0.211
ENC001081 0.326 D07QKN 0.191
ENC001908 0.320 D0D4JO 0.179
ENC003125 0.314 D0H1QY 0.178
ENC000787 0.300 D07CNL 0.176
ENC001254 0.297 D03DVJ 0.170
*Note: the compound similarity was calculated by RDKIT.