NPs Basic Information

Name
1,2,4a,5,6,8a-Hexahydro-1-isopropyl-4,7-dimethylnaphthalene
Molecular Formula C15H24
IUPAC Name*
4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
SMILES
CC1=CC2C(CC1)C(=CCC2C(C)C)C
InChI
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3
InChIKey
QMAYBMKBYCGXDH-UHFFFAOYSA-N
Synonyms
1,2,4a,5,6,8a-Hexahydro-1-isopropyl-4,7-dimethylnaphthalene; 483-75-0; .alpha.-Amorphene; .alpha.-Muurolene; (+)-alpha-muurolene; 1.Xi.,6.xi.,7.xi.-Cadina-4,9-diene; 1-Isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene; 1,5-Cadinadiene; 4,9-Cadinadiene; EINECS 207-598-4; Amorphene, .alpha.; Muurola-4,9-diene; 7-epi-.alpha.-Cadinene; DTXSID30864233; 4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene; Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, [1S-(1.alpha.,4a.beta.,8a.alpha.)]-; FT-0778162; 1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydro-naphthalene; 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene; Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-; (1R,4aS,8aR)-1-Isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene; Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1.alpha.,4a.alpha.,8a.alpha.)-
CAS 483-75-0
PubChem CID 101708
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: 204.35 ALogp: 4.1
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: 0.524

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.354 MDCK Permeability: 0.00001160
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.769
30% Bioavailability (F30%): 0.868

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.524 Plasma Protein Binding (PPB): 97.58%
Volume Distribution (VD): 5.964 Fu: 2.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.386 CYP1A2-substrate: 0.588
CYP2C19-inhibitor: 0.324 CYP2C19-substrate: 0.928
CYP2C9-inhibitor: 0.592 CYP2C9-substrate: 0.597
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.278
CYP3A4-inhibitor: 0.391 CYP3A4-substrate: 0.532

ADMET: Excretion

Clearance (CL): 13.464 Half-life (T1/2): 0.048

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.349
Drug-inuced Liver Injury (DILI): 0.285 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.149 Maximum Recommended Daily Dose: 0.117
Skin Sensitization: 0.056 Carcinogencity: 0.197
Eye Corrosion: 0.009 Eye Irritation: 0.2
Respiratory Toxicity: 0.079
*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.