NPs Basic Information
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Name |
Dihydroagarofuran
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| Molecular Formula | C15H26O | |
| IUPAC Name* |
(2S,6R,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane
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| SMILES |
C[C@H]1CCC[C@]2(C13C[C@H](CC2)C(O3)(C)C)C
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| InChI |
InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14+,15?/m0/s1
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| InChIKey |
HVAVUZLEYSAYGE-KFUGQBAVSA-N
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| Synonyms |
Dihydroagarofuran; trans-Dihydroagarofuran; Deoxybaimuxino; .beta.-Dihydroagarofuran; .beta.-dihydro-agarofuran; Dihydro-.beta.-agarofuran; .beta.-Agarofuran, dihydro-; 2H-3,9a-Methano-1-benzoxepin, octahydro-2,2,5a,9-tetramethyl-; (2S,6R,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane; (3R,5aS,9R,9aS)-2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methanobenzo[b]oxepine; 2H-3,9a-Methano-1-benzoxepin, octahydro-2,2,5a,9-tetramethyl-, (3R,5aS,9R,9aS)-; 2H-3,9a-Methano-1-benzoxepin, octahydro-2,2,5a,9-tetramethyl-, [3R-(3.alpha.,5a.alpha.,9.alpha.,9a.alpha.)]-
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|
| CAS | NA | |
| PubChem CID | 6427117 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 222.37 | ALogp: | 3.9 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.575 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.578 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.232 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.603 |
| 30% Bioavailability (F30%): | 0.698 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.358 | Plasma Protein Binding (PPB): | 95.73% |
| Volume Distribution (VD): | 1.814 | Fu: | 3.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.113 | CYP1A2-substrate: | 0.468 |
| CYP2C19-inhibitor: | 0.359 | CYP2C19-substrate: | 0.921 |
| CYP2C9-inhibitor: | 0.324 | CYP2C9-substrate: | 0.453 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.764 |
| CYP3A4-inhibitor: | 0.302 | CYP3A4-substrate: | 0.307 |
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ADMET: Excretion
| Clearance (CL): | 9.135 | Half-life (T1/2): | 0.108 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.658 |
| Drug-inuced Liver Injury (DILI): | 0.049 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.718 |
| Skin Sensitization: | 0.532 | Carcinogencity: | 0.503 |
| Eye Corrosion: | 0.387 | Eye Irritation: | 0.878 |
| Respiratory Toxicity: | 0.956 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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