NPs Basic Information

Name
(5aR,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
Molecular Formula C16H26O2
IUPAC Name*
(5aR,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
SMILES
C[C@]12CCCC([C@H]1CC=C3[C@@H]2C(OC3)OC)(C)C
InChI
InChI=1S/C16H26O2/c1-15(2)8-5-9-16(3)12(15)7-6-11-10-18-14(17-4)13(11)16/h6,12-14H,5,7-10H2,1-4H3/t12-,13-,14?,16+/m1/s1
InChIKey
ZRMYQEWJUHSZKS-UNCXVQOASA-N
Synonyms
Methyl isodrimeninol; 442851-27-6
CAS NA
PubChem CID 129316656
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthofurans

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: 250.38 ALogp: 3.7
HBD: 0 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 18.5 Aromatic Rings: 3
Heavy Atoms: 18 QED Weighted: 0.64

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.497 MDCK Permeability: 0.00002190
Pgp-inhibitor: 0.016 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.979
30% Bioavailability (F30%): 0.807

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.167 Plasma Protein Binding (PPB): 86.94%
Volume Distribution (VD): 2.017 Fu: 21.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.029 CYP1A2-substrate: 0.802
CYP2C19-inhibitor: 0.059 CYP2C19-substrate: 0.878
CYP2C9-inhibitor: 0.144 CYP2C9-substrate: 0.055
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.422
CYP3A4-inhibitor: 0.112 CYP3A4-substrate: 0.221

ADMET: Excretion

Clearance (CL): 7.73 Half-life (T1/2): 0.12

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.085
Drug-inuced Liver Injury (DILI): 0.134 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.058 Maximum Recommended Daily Dose: 0.269
Skin Sensitization: 0.248 Carcinogencity: 0.098
Eye Corrosion: 0.476 Eye Irritation: 0.929
Respiratory Toxicity: 0.921
*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.