NPs Basic Information
|
Name |
Daldiniol F
|
| Molecular Formula | C12H14O3 | |
| IUPAC Name* |
2-[5-(hydroxymethyl)-1-benzofuran-2-yl]propan-1-ol
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|
| SMILES |
CC(CO)c1cc2cc(CO)ccc2o1
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|
| InChI |
InChI=1S/C12H14O3/c1-8(6-13)12-5-10-4-9(7-14)2-3-11(10)15-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m0/s1
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|
| InChIKey |
IXPHQBQXIQBEIU-QMMMGPOBSA-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: | 206.24 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.811 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.242 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.585 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.437 | Plasma Protein Binding (PPB): | 84.45% |
| Volume Distribution (VD): | 1.321 | Fu: | 40.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.92 | CYP1A2-substrate: | 0.797 |
| CYP2C19-inhibitor: | 0.091 | CYP2C19-substrate: | 0.378 |
| CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.39 |
| CYP2D6-inhibitor: | 0.107 | CYP2D6-substrate: | 0.83 |
| CYP3A4-inhibitor: | 0.05 | CYP3A4-substrate: | 0.564 |
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ADMET: Excretion
| Clearance (CL): | 10.061 | Half-life (T1/2): | 0.779 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.287 |
| Drug-inuced Liver Injury (DILI): | 0.65 | AMES Toxicity: | 0.091 |
| Rat Oral Acute Toxicity: | 0.232 | Maximum Recommended Daily Dose: | 0.409 |
| Skin Sensitization: | 0.238 | Carcinogencity: | 0.639 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.407 |
| Respiratory Toxicity: | 0.018 |
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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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