NPs Basic Information
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Name |
3-O-desmethyl-phomentrioloxin
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| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
(1R,2R,3R,4R)-5-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol
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|
| SMILES |
CC(=CCCC(=C)C#CC1=C[C@H]([C@H]([C@@H]([C@@H]1O)O)O)O)C
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|
| InChI |
InChI=1S/C16H22O4/c1-10(2)5-4-6-11(3)7-8-12-9-13(17)15(19)16(20)14(12)18/h5,9,13-20H,3-4,6H2,1-2H3/t13-,14-,15-,16-/m1/s1
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| InChIKey |
XXKZDPIKARAWFU-KLHDSHLOSA-N
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|
| Synonyms |
3-O-desmethyl-phomentrioloxin; 3-O-Desmethylphomentrioloxin; J3.652.054J
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|
| CAS | NA | |
| PubChem CID | 121233005 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 278.34 | ALogp: | 1.1 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.46 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.15 | MDCK Permeability: | 0.00001120 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.582 |
| Human Intestinal Absorption (HIA): | 0.739 | 20% Bioavailability (F20%): | 0.078 |
| 30% Bioavailability (F30%): | 0.421 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.052 | Plasma Protein Binding (PPB): | 94.43% |
| Volume Distribution (VD): | 1.944 | Fu: | 1.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.078 | CYP1A2-substrate: | 0.044 |
| CYP2C19-inhibitor: | 0.083 | CYP2C19-substrate: | 0.563 |
| CYP2C9-inhibitor: | 0.195 | CYP2C9-substrate: | 0.864 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.074 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.08 |
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ADMET: Excretion
| Clearance (CL): | 4.416 | Half-life (T1/2): | 0.754 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.805 |
| Drug-inuced Liver Injury (DILI): | 0.906 | AMES Toxicity: | 0.503 |
| Rat Oral Acute Toxicity: | 0.705 | Maximum Recommended Daily Dose: | 0.957 |
| Skin Sensitization: | 0.957 | Carcinogencity: | 0.32 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.49 |
| Respiratory Toxicity: | 0.971 |
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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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