NPs Basic Information
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Name |
(3R,4R)-3,4,8-trihydroxy-6-methoxy-3,4-dihydro-1(2H)-naphthalenone
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| Molecular Formula | C11H12O5 | |
| IUPAC Name* |
3,4,8-trihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
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|
| SMILES |
COc1cc(O)c2c(c1)C(O)C(O)CC2=O
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| InChI |
InChI=1S/C11H12O5/c1-16-5-2-6-10(7(12)3-5)8(13)4-9(14)11(6)15/h2-3,9,11-12,14-15H,4H2,1H3/t9-,11-/m1/s1
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|
| InChIKey |
DMURDVUFGONEOC-MWLCHTKSSA-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: | 224.21 | ALogp: | 0.4 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.656 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.914 | MDCK Permeability: | 0.00000876 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.776 | 20% Bioavailability (F20%): | 0.872 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.06 | Plasma Protein Binding (PPB): | 80.68% |
| Volume Distribution (VD): | 0.724 | Fu: | 16.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.152 | CYP1A2-substrate: | 0.284 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.081 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.275 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.198 |
| CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.197 |
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ADMET: Excretion
| Clearance (CL): | 16.209 | Half-life (T1/2): | 0.896 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.084 |
| Drug-inuced Liver Injury (DILI): | 0.828 | AMES Toxicity: | 0.671 |
| Rat Oral Acute Toxicity: | 0.104 | Maximum Recommended Daily Dose: | 0.182 |
| Skin Sensitization: | 0.944 | Carcinogencity: | 0.242 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.765 |
| Respiratory Toxicity: | 0.639 |
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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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