NPs Basic Information

Name
Cuparene
Molecular Formula C15H22
IUPAC Name*
1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene
SMILES
CC1=CC=C(C=C1)[C@@]2(CCCC2(C)C)C
InChI
InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1
InChIKey
SLKPBCXNFNIJSV-HNNXBMFYSA-N
Synonyms
Cuparene; (+)-Cuparene; 16982-00-6; (R)-Cuparene; (R)-1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene; 1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene; (R)-(+)-p-(1,2,2-Trimethylcyclopentyl)toluene; Cuparene, (+)-; 56324-31-3; 24IR5X2B93; Benzene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, (R)-; Toluene, p-(1,2,2-trimethylcyclopentyl)-, (R)-(+)-; UNII-24IR5X2B93; EINECS 241-061-5; 1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene #; (R)-1-(p-Tolyl)-1,2,2-trimethylcyclopentane; DTXSID70168762; CHEBI:167407; MFCD00043118; ZINC59778361; AKOS015914036; LMPR0103140001; SB46933; J-010581; (+)-Cuparene, >=99.0% (sum of enantiomers, GC); Q27253858; Benzene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, (theta)-; BENZENE, 1-METHYL-4-(1,2,2-TRIMETHYLCYCLOPENTYL)-, (.THETA.)-
CAS 16982-00-6
PubChem CID 86895
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 202.33 ALogp: 5.5
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.603

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.563 MDCK Permeability: 0.00001110
Pgp-inhibitor: 0.58 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.112
30% Bioavailability (F30%): 0.242

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.168 Plasma Protein Binding (PPB): 97.89%
Volume Distribution (VD): 2.617 Fu: 4.08%

ADMET: Metabolism

CYP1A2-inhibitor: 0.501 CYP1A2-substrate: 0.931
CYP2C19-inhibitor: 0.716 CYP2C19-substrate: 0.942
CYP2C9-inhibitor: 0.424 CYP2C9-substrate: 0.839
CYP2D6-inhibitor: 0.238 CYP2D6-substrate: 0.877
CYP3A4-inhibitor: 0.549 CYP3A4-substrate: 0.569

ADMET: Excretion

Clearance (CL): 4.024 Half-life (T1/2): 0.098

ADMET: Toxicity

hERG Blockers: 0.153 Human Hepatotoxicity (H-HT): 0.036
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.085 Maximum Recommended Daily Dose: 0.064
Skin Sensitization: 0.663 Carcinogencity: 0.109
Eye Corrosion: 0.969 Eye Irritation: 0.988
Respiratory Toxicity: 0.324
*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.