NPs Basic Information
|
Name |
Epicoterpene A
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylicacid
|
|
| SMILES |
CC1(CO)CC2CC(C(=O)O)=C3CCC3(C)C2C1
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|
| InChI |
InChI=1S/C15H22O3/c1-14(8-16)6-9-5-10(13(17)18)11-3-4-15(11,2)12(9)7-14/h9,12,16H,3-8H2,1-2H3,(H,17,18)/t9-,12+,14-,15-/m1/s1
|
|
| InChIKey |
ALYYAWYGCVMZMR-OCCNTAHWSA-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: | 250.34 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.79 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.987 | MDCK Permeability: | 0.00001250 |
| Pgp-inhibitor: | 0.032 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.176 | Plasma Protein Binding (PPB): | 87.03% |
| Volume Distribution (VD): | 0.487 | Fu: | 17.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.695 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.75 |
| CYP2C9-inhibitor: | 0.088 | CYP2C9-substrate: | 0.129 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.263 |
| CYP3A4-inhibitor: | 0.083 | CYP3A4-substrate: | 0.261 |
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ADMET: Excretion
| Clearance (CL): | 6.277 | Half-life (T1/2): | 0.674 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.458 |
| Drug-inuced Liver Injury (DILI): | 0.309 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.093 |
| Skin Sensitization: | 0.057 | Carcinogencity: | 0.151 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.037 |
| Respiratory Toxicity: | 0.737 |
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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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