NPs Basic Information
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Name |
(S)-2,5-dihydroxy-2-methyl-1,2,3,4-tetrahydroanthracene-9,10-dione
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| Molecular Formula | C15H14O4 | |
| IUPAC Name* |
(3S)-3,8-dihydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
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|
| SMILES |
C[C@@]1(CCC2=C(C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O
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| InChI |
InChI=1S/C15H14O4/c1-15(19)6-5-8-10(7-15)13(17)9-3-2-4-11(16)12(9)14(8)18/h2-4,16,19H,5-7H2,1H3/t15-/m0/s1
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| InChIKey |
UMDRSNSHWZXDOT-HNNXBMFYSA-N
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|
| Synonyms |
(S)-2,5-dihydroxy-2-methyl-1,2,3,4-tetrahydroanthracene-9,10-dione
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|
| CAS | NA | |
| PubChem CID | 146682562 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 258.27 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.75 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.166 | MDCK Permeability: | 0.00001060 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.837 |
| 30% Bioavailability (F30%): | 0.909 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 96.53% |
| Volume Distribution (VD): | 0.69 | Fu: | 7.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.965 | CYP1A2-substrate: | 0.54 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.107 | CYP2C9-substrate: | 0.739 |
| CYP2D6-inhibitor: | 0.082 | CYP2D6-substrate: | 0.126 |
| CYP3A4-inhibitor: | 0.273 | CYP3A4-substrate: | 0.142 |
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ADMET: Excretion
| Clearance (CL): | 7.852 | Half-life (T1/2): | 0.867 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.152 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.685 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.67 |
| Skin Sensitization: | 0.918 | Carcinogencity: | 0.802 |
| Eye Corrosion: | 0.044 | Eye Irritation: | 0.91 |
| Respiratory Toxicity: | 0.834 |
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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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