NPs Basic Information
|
Name |
penicillidione A
|
| Molecular Formula | C18H19NO5 | |
| IUPAC Name* |
4-[(2-ethyl-5-hydroxy-3,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)methylamino]benzoicacid
|
|
| SMILES |
CCC1=C(C)C(=O)C(C)(O)C(=O)C1=CNc1ccc(C(=O)O)cc1
|
|
| InChI |
InChI=1S/C18H19NO5/c1-4-13-10(2)15(20)18(3,24)16(21)14(13)9-19-12-7-5-11(6-8-12)17(22)23/h5-9,19,24H,4H2,1-3H3,(H,22,23)/b14-9-/t18-/m1/s1
|
|
| InChIKey |
AAMFCJMUKKFZCK-GIIHOQTISA-N
|
|
| Synonyms |
NA
|
|
| 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: | 329.35 | ALogp: | 2.3 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 103.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.579 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.169 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.983 |
| Human Intestinal Absorption (HIA): | 0.043 | 20% Bioavailability (F20%): | 0.866 |
| 30% Bioavailability (F30%): | 0.077 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.455 | Plasma Protein Binding (PPB): | 72.62% |
| Volume Distribution (VD): | 0.408 | Fu: | 18.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.268 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.12 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.079 |
| CYP3A4-inhibitor: | 0.162 | CYP3A4-substrate: | 0.262 |
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ADMET: Excretion
| Clearance (CL): | 1.321 | Half-life (T1/2): | 0.626 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.077 |
| Drug-inuced Liver Injury (DILI): | 0.987 | AMES Toxicity: | 0.416 |
| Rat Oral Acute Toxicity: | 0.876 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.194 | Carcinogencity: | 0.771 |
| Eye Corrosion: | 0.149 | Eye Irritation: | 0.132 |
| Respiratory Toxicity: | 0.982 |
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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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