NPs Basic Information
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Name |
Isoprenylisobenzofuran A
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| Molecular Formula | C25H28O6 | |
| IUPAC Name* |
(3S)-7-hydroxy-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
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| SMILES |
CC1=CC(=C2C(=C1)OC[C@H](O2)C(C)(C)O)[C@@H]3C4=C(C=CC(=C4C(=O)O3)O)CC=C(C)C
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| InChI |
InChI=1S/C25H28O6/c1-13(2)6-7-15-8-9-17(26)21-20(15)23(31-24(21)27)16-10-14(3)11-18-22(16)30-19(12-29-18)25(4,5)28/h6,8-11,19,23,26,28H,7,12H2,1-5H3/t19-,23+/m0/s1
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| InChIKey |
PIRIAKYXNOUWPI-WMZHIEFXSA-N
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| Synonyms |
Isoprenylisobenzofuran A
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|
| CAS | NA | |
| PubChem CID | 139591471 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 424.5 | ALogp: | 5.2 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.536 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.714 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.634 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 92.01% |
| Volume Distribution (VD): | 0.581 | Fu: | 9.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.718 | CYP1A2-substrate: | 0.232 |
| CYP2C19-inhibitor: | 0.46 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.701 | CYP2C9-substrate: | 0.878 |
| CYP2D6-inhibitor: | 0.752 | CYP2D6-substrate: | 0.438 |
| CYP3A4-inhibitor: | 0.188 | CYP3A4-substrate: | 0.174 |
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ADMET: Excretion
| Clearance (CL): | 10.743 | Half-life (T1/2): | 0.124 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.477 |
| Drug-inuced Liver Injury (DILI): | 0.944 | AMES Toxicity: | 0.203 |
| Rat Oral Acute Toxicity: | 0.248 | Maximum Recommended Daily Dose: | 0.152 |
| Skin Sensitization: | 0.436 | Carcinogencity: | 0.335 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.077 |
| Respiratory Toxicity: | 0.035 |
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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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