Natural Product: ENC001028

NPs Basic Information

Download MOL File
Name
1,1-Cyclohexanedimethanol
Molecular Formula C8H16O2
IUPAC Name*
[1-(hydroxymethyl)cyclohexyl]methanol
SMILES
C1CCC(CC1)(CO)CO
InChI
InChI=1S/C8H16O2/c9-6-8(7-10)4-2-1-3-5-8/h9-10H,1-7H2
InChIKey
ORLQHILJRHBSAY-UHFFFAOYSA-N
Synonyms
1,1-Cyclohexanedimethanol; 2658-60-8; [1-(hydroxymethyl)cyclohexyl]methanol; Cyclohexane-1,1-dimethanol; cyclohexane-1,1-diyldimethanol; NSC70173; 1,1-dimethylolcyclohexane; SCHEMBL15187; 1,1-di-hydroxymethylcyclohexane; DTXSID20949427; (Cyclohexane-1,1-diyl)dimethanol; (1-hydroxymethylcyclohexyl)methanol; ZINC1696148; Cyclohexane, 1,1-di-hydroxymethyl-; NSC-70173; AKOS017515623; AB89687; DS-020721; EN300-85223; A50718
CAS 2658-60-8
PubChem CID 250594
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Primary 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: 144.21 ALogp: 1.1
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.614

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.338 MDCK Permeability: 0.00002300
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.023
30% Bioavailability (F30%): 0.505

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.867 Plasma Protein Binding (PPB): 19.52%
Volume Distribution (VD): 0.86 Fu: 76.32%

ADMET: Metabolism

CYP1A2-inhibitor: 0.406 CYP1A2-substrate: 0.341
CYP2C19-inhibitor: 0.047 CYP2C19-substrate: 0.672
CYP2C9-inhibitor: 0.032 CYP2C9-substrate: 0.081
CYP2D6-inhibitor: 0.034 CYP2D6-substrate: 0.45
CYP3A4-inhibitor: 0.058 CYP3A4-substrate: 0.203

ADMET: Excretion

Clearance (CL): 6.556 Half-life (T1/2): 0.677

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.79
Drug-inuced Liver Injury (DILI): 0.023 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.073
Skin Sensitization: 0.085 Carcinogencity: 0.981
Eye Corrosion: 0.039 Eye Irritation: 0.977
Respiratory Toxicity: 0.274
*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.