Natural Product: ENC000492

NPs Basic Information

Download MOL File
Name
Isobutylcyclohexane
Molecular Formula C10H20
IUPAC Name*
2-methylpropylcyclohexane
SMILES
CC(C)CC1CCCCC1
InChI
InChI=1S/C10H20/c1-9(2)8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
InChIKey
FFROMNOQCNVNIH-UHFFFAOYSA-N
Synonyms
ISOBUTYLCYCLOHEXANE; 1678-98-4; Cyclohexane, isobutyl-; 2-methylpropylcyclohexane; Cyclohexane, (2-methylpropyl)-; ISOBUTYLCYCLOBUTANE; (2-methylpropyl)cyclohexane; NSC-74187; i-Butylcyclohexane; NSC74187; EINECS 216-839-2; WC42CWY8XP; (2-Methyl-propyl)-cyclohexane; DTXSID80168374; ZINC1566661; MFCD00013767; NSC 74187; AKOS024333995; LS-13882; DB-043720; FT-0627370; I0259; D91110
CAS 1678-98-4
PubChem CID 15508
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: 140.27 ALogp: 4.8
HBD: 0 HBA: 0
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.535

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.338 MDCK Permeability: 0.00001480
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.065
30% Bioavailability (F30%): 0.855

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.733 Plasma Protein Binding (PPB): 95.90%
Volume Distribution (VD): 2.235 Fu: 3.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.82 CYP1A2-substrate: 0.469
CYP2C19-inhibitor: 0.637 CYP2C19-substrate: 0.56
CYP2C9-inhibitor: 0.573 CYP2C9-substrate: 0.946
CYP2D6-inhibitor: 0.05 CYP2D6-substrate: 0.077
CYP3A4-inhibitor: 0.194 CYP3A4-substrate: 0.147

ADMET: Excretion

Clearance (CL): 8.032 Half-life (T1/2): 0.172

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.032
Drug-inuced Liver Injury (DILI): 0.182 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.607 Carcinogencity: 0.053
Eye Corrosion: 0.986 Eye Irritation: 0.989
Respiratory Toxicity: 0.307
*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
ENC001283 0.419 D03DVJ 0.686
ENC000644 0.372 D08MRN 0.277
ENC000540 0.366 D04JPJ 0.273
ENC001306 0.356 D07GRH 0.273
ENC001222 0.348 D04URO 0.259
ENC001167 0.345 D0N4PZ 0.250
ENC001169 0.341 D00SBN 0.239
ENC000183 0.324 D04CSZ 0.239
ENC001712 0.298 D08VSI 0.231
ENC000170 0.280 D07XJM 0.230
*Note: the compound similarity was calculated by RDKIT.