NPs Basic Information
|
Name |
Trichocadinin E
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
(4R,4aR,8S,8aS)-4-hydroxy-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
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| SMILES |
CC(C)[C@@H]1CCC(=C)[C@H]2[C@@H]1C=C(C[C@H]2O)C(=O)O
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| InChI |
InChI=1S/C15H22O3/c1-8(2)11-5-4-9(3)14-12(11)6-10(15(17)18)7-13(14)16/h6,8,11-14,16H,3-5,7H2,1-2H3,(H,17,18)/t11-,12+,13+,14-/m0/s1
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| InChIKey |
BRZGUFNKBGZBHW-DGAVXFQQSA-N
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| Synonyms |
Trichocadinin E
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|
| CAS | NA | |
| PubChem CID | 145721096 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 250.33 | ALogp: | 2.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.738 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.916 | MDCK Permeability: | 0.00005380 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.517 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.453 |
| 30% Bioavailability (F30%): | 0.019 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.947 | Plasma Protein Binding (PPB): | 55.53% |
| Volume Distribution (VD): | 0.765 | Fu: | 31.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.095 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.176 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.888 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.156 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.125 |
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ADMET: Excretion
| Clearance (CL): | 2.573 | Half-life (T1/2): | 0.51 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.272 |
| Drug-inuced Liver Injury (DILI): | 0.934 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.807 | Maximum Recommended Daily Dose: | 0.467 |
| Skin Sensitization: | 0.11 | Carcinogencity: | 0.76 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.048 |
| Respiratory Toxicity: | 0.969 |
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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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