NPs Basic Information
|
Name |
Septoreremophilane F
|
| Molecular Formula | C15H18O5 | |
| IUPAC Name* |
3a,6,9a-trihydroxy-4a,5-dimethyl-3-methylidene-4,9-dihydrobenzo[f][1]benzofuran-7-one
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|
| SMILES |
C=C1COC2(O)CC3=CC(=O)C(O)=C(C)C3(C)CC12O
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|
| InChI |
InChI=1S/C15H18O5/c1-8-6-20-15(19)5-10-4-11(16)12(17)9(2)13(10,3)7-14(8,15)18/h4,17-19H,1,5-7H2,2-3H3/t13-,14-,15+/m1/s1
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|
| InChIKey |
OAEQPULRWGJLRN-KFWWJZLASA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 278.3 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.586 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.851 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.067 | 20% Bioavailability (F20%): | 0.945 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.92 | Plasma Protein Binding (PPB): | 58.83% |
| Volume Distribution (VD): | 0.561 | Fu: | 52.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.974 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.788 |
| CYP2C9-inhibitor: | 0.036 | CYP2C9-substrate: | 0.028 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.091 |
| CYP3A4-inhibitor: | 0.048 | CYP3A4-substrate: | 0.918 |
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ADMET: Excretion
| Clearance (CL): | 2.512 | Half-life (T1/2): | 0.164 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.124 |
| Drug-inuced Liver Injury (DILI): | 0.794 | AMES Toxicity: | 0.94 |
| Rat Oral Acute Toxicity: | 0.948 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.482 | Carcinogencity: | 0.921 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.353 |
| Respiratory Toxicity: | 0.974 |
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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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