NPs Basic Information

Name
Dihydro citronellol acetate
Molecular Formula C12H22O3
IUPAC Name*
(1-hydroxy-3,7-dimethyloct-6-enyl) acetate
SMILES
CC(CCC=C(C)C)CC(O)OC(=O)C
InChI
InChI=1S/C12H22O3/c1-9(2)6-5-7-10(3)8-12(14)15-11(4)13/h6,10,12,14H,5,7-8H2,1-4H3
InChIKey
WCLXGJRMVIGUQM-UHFFFAOYSA-N
Synonyms
dihydro citronellol acetate
CAS NA
PubChem CID 129864017
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 alcohol esters
          • Direct Parent: Fatty alcohol esters

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: 214.3 ALogp: 3.2
HBD: 1 HBA: 3
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 0
Heavy Atoms: 15 QED Weighted: 0.418

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.38 MDCK Permeability: 0.00013181
Pgp-inhibitor: 0.015 Pgp-substrate: 0.264
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.053
30% Bioavailability (F30%): 0.03

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.764 Plasma Protein Binding (PPB): 89.34%
Volume Distribution (VD): 1.328 Fu: 11.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.105 CYP1A2-substrate: 0.111
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.579
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.783
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.104
CYP3A4-inhibitor: 0.023 CYP3A4-substrate: 0.243

ADMET: Excretion

Clearance (CL): 11.608 Half-life (T1/2): 0.632

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.637
Drug-inuced Liver Injury (DILI): 0.133 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.083
Skin Sensitization: 0.922 Carcinogencity: 0.244
Eye Corrosion: 0.423 Eye Irritation: 0.928
Respiratory Toxicity: 0.044
*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.