NPs Basic Information

Name
Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, [2R-(2alpha,4aalpha,8abeta)]-
Molecular Formula C15H24
IUPAC Name*
(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILES
CC1=CCC[C@@]2(C1C[C@H](CC2)C(=C)C)C
InChI
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14?,15-/m0/s1
InChIKey
OZQAPQSEYFAMCY-LWEDLAQUSA-N
Synonyms
.alpha.-Selinene; Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, [2R-(2.alpha.,4a.alpha.,8a.beta.)]-; 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene #
CAS NA
PubChem CID 6432455
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: Eudesmane, isoeudesmane o

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: 204.35 ALogp: 5.2
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: 0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.5 MDCK Permeability: 0.00001340
Pgp-inhibitor: 0.017 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.924
30% Bioavailability (F30%): 0.521

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.674 Plasma Protein Binding (PPB): 94.05%
Volume Distribution (VD): 4.05 Fu: 4.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.451 CYP1A2-substrate: 0.75
CYP2C19-inhibitor: 0.424 CYP2C19-substrate: 0.896
CYP2C9-inhibitor: 0.314 CYP2C9-substrate: 0.69
CYP2D6-inhibitor: 0.048 CYP2D6-substrate: 0.898
CYP3A4-inhibitor: 0.475 CYP3A4-substrate: 0.29

ADMET: Excretion

Clearance (CL): 10.527 Half-life (T1/2): 0.068

ADMET: Toxicity

hERG Blockers: 0.041 Human Hepatotoxicity (H-HT): 0.431
Drug-inuced Liver Injury (DILI): 0.068 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.019 Maximum Recommended Daily Dose: 0.547
Skin Sensitization: 0.665 Carcinogencity: 0.349
Eye Corrosion: 0.942 Eye Irritation: 0.975
Respiratory Toxicity: 0.292
*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.