NPs Basic Information
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Name |
(R,3E,5E)-1-(3,5-dihydroxy-2,4-dimethylphenyl)-1-methoxyhepta-3,5-dien-2-one
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| Molecular Formula | C16H20O4 | |
| IUPAC Name* |
1-(3,5-dihydroxy-2,4-dimethylphenyl)-1-methoxyhepta-3,5-dien-2-one
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|
| SMILES |
CC=CC=CC(=O)C(OC)c1cc(O)c(C)c(O)c1C
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| InChI |
InChI=1S/C16H20O4/c1-5-6-7-8-13(17)16(20-4)12-9-14(18)11(3)15(19)10(12)2/h5-9,16,18-19H,1-4H3/b6-5+,8-7+/t16-/m1/s1
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| InChIKey |
ACLGASWHSGTLJE-KBHRAGRXSA-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: | 276.33 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.632 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.726 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.137 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.152 | Plasma Protein Binding (PPB): | 96.16% |
| Volume Distribution (VD): | 0.485 | Fu: | 2.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.11 | CYP1A2-substrate: | 0.545 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.712 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.701 |
| CYP2D6-inhibitor: | 0.038 | CYP2D6-substrate: | 0.64 |
| CYP3A4-inhibitor: | 0.041 | CYP3A4-substrate: | 0.469 |
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ADMET: Excretion
| Clearance (CL): | 4.994 | Half-life (T1/2): | 0.659 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.339 |
| Drug-inuced Liver Injury (DILI): | 0.08 | AMES Toxicity: | 0.226 |
| Rat Oral Acute Toxicity: | 0.668 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.955 | Carcinogencity: | 0.106 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.907 |
| Respiratory Toxicity: | 0.949 |
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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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