NPs Basic Information
|
Name |
Diorcinol D
|
| Molecular Formula | C19H22O3 | |
| IUPAC Name* |
3-(3-hydroxy-5-methylphenoxy)-5-methyl-4-(3-methylbut-2-enyl)phenol
|
|
| SMILES |
CC1=CC(=CC(=C1)OC2=C(C(=CC(=C2)O)C)CC=C(C)C)O
|
|
| InChI |
InChI=1S/C19H22O3/c1-12(2)5-6-18-14(4)9-16(21)11-19(18)22-17-8-13(3)7-15(20)10-17/h5,7-11,20-21H,6H2,1-4H3
|
|
| InChIKey |
JZMVHOVFWUOWJT-UHFFFAOYSA-N
|
|
| Synonyms |
Diorcinol D
|
|
| CAS | NA | |
| PubChem CID | 72696570 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 298.4 | ALogp: | 5.4 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.747 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.004 | MDCK Permeability: | 0.00001790 |
| Pgp-inhibitor: | 0.289 | Pgp-substrate: | 0.045 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.057 | Plasma Protein Binding (PPB): | 99.51% |
| Volume Distribution (VD): | 1.846 | Fu: | 0.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.962 | CYP1A2-substrate: | 0.683 |
| CYP2C19-inhibitor: | 0.959 | CYP2C19-substrate: | 0.124 |
| CYP2C9-inhibitor: | 0.702 | CYP2C9-substrate: | 0.959 |
| CYP2D6-inhibitor: | 0.962 | CYP2D6-substrate: | 0.907 |
| CYP3A4-inhibitor: | 0.574 | CYP3A4-substrate: | 0.185 |
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ADMET: Excretion
| Clearance (CL): | 14.72 | Half-life (T1/2): | 0.84 |
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ADMET: Toxicity
| hERG Blockers: | 0.169 | Human Hepatotoxicity (H-HT): | 0.149 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.947 |
| Respiratory Toxicity: | 0.791 |
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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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