NPs Basic Information
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Name |
Conidiogenone G
|
| Molecular Formula | C20H30O2 | |
| IUPAC Name* |
(1R,2R,6S,8R,9R,10S,14S)-8-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
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| SMILES |
C[C@@H]1C=CC(=O)[C@@]2([C@]13C[C@@]4(CCC([C@@H]4[C@H]3[C@@H](C2)O)(C)C)C)C
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| InChI |
InChI=1S/C20H30O2/c1-12-6-7-14(22)19(5)10-13(21)15-16-17(2,3)8-9-18(16,4)11-20(12,15)19/h6-7,12-13,15-16,21H,8-11H2,1-5H3/t12-,13-,15-,16+,18+,19-,20-/m1/s1
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| InChIKey |
YSBBDAHDCXMXID-SZBDGJFISA-N
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| Synonyms |
Conidiogenone G
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| CAS | NA | |
| PubChem CID | 25223314 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 302.5 | ALogp: | 4.4 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.709 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.854 | MDCK Permeability: | 0.00001440 |
| Pgp-inhibitor: | 0.203 | Pgp-substrate: | 0.16 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.694 |
| 30% Bioavailability (F30%): | 0.889 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.524 | Plasma Protein Binding (PPB): | 83.48% |
| Volume Distribution (VD): | 1.062 | Fu: | 22.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.676 |
| CYP2C19-inhibitor: | 0.123 | CYP2C19-substrate: | 0.877 |
| CYP2C9-inhibitor: | 0.146 | CYP2C9-substrate: | 0.138 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.073 |
| CYP3A4-inhibitor: | 0.891 | CYP3A4-substrate: | 0.538 |
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ADMET: Excretion
| Clearance (CL): | 16.012 | Half-life (T1/2): | 0.319 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.384 |
| Drug-inuced Liver Injury (DILI): | 0.098 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.914 | Maximum Recommended Daily Dose: | 0.43 |
| Skin Sensitization: | 0.062 | Carcinogencity: | 0.885 |
| Eye Corrosion: | 0.468 | Eye Irritation: | 0.047 |
| Respiratory Toxicity: | 0.975 |
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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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