Natural Product: ENC002097

NPs Basic Information

Download MOL File
Name
Occidol
Molecular Formula C15H22O
IUPAC Name*
2-(5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)propan-2-ol
SMILES
CC1=C2CCC(CC2=C(C=C1)C)C(C)(C)O
InChI
InChI=1S/C15H22O/c1-10-5-6-11(2)14-9-12(15(3,4)16)7-8-13(10)14/h5-6,12,16H,7-9H2,1-4H3
InChIKey
AFBBWQXTLZVDEE-UHFFFAOYSA-N
Synonyms
Occidol; Q67880033
CAS NA
PubChem CID 11020369
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 218.33 ALogp: 3.5
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.756

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.416 MDCK Permeability: 0.00002440
Pgp-inhibitor: 0.099 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.915
30% Bioavailability (F30%): 0.867

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.868 Plasma Protein Binding (PPB): 93.53%
Volume Distribution (VD): 1.72 Fu: 5.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.276 CYP1A2-substrate: 0.869
CYP2C19-inhibitor: 0.269 CYP2C19-substrate: 0.901
CYP2C9-inhibitor: 0.167 CYP2C9-substrate: 0.871
CYP2D6-inhibitor: 0.038 CYP2D6-substrate: 0.898
CYP3A4-inhibitor: 0.094 CYP3A4-substrate: 0.425

ADMET: Excretion

Clearance (CL): 7.811 Half-life (T1/2): 0.24

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.078
Drug-inuced Liver Injury (DILI): 0.038 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.116
Skin Sensitization: 0.142 Carcinogencity: 0.107
Eye Corrosion: 0.152 Eye Irritation: 0.934
Respiratory Toxicity: 0.03
*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.