NPs Basic Information
|
Name |
phomopyronol
|
| Molecular Formula | C12H18O3 | |
| IUPAC Name* |
3,5-dimethyl-1-methylidene-3,4,4a,5,6,7-hexahydroisochromene-6,8-diol
|
|
| SMILES |
C=C1OC(C)CC2C1=C(O)CC(O)C2C
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|
| InChI |
InChI=1S/C12H18O3/c1-6-4-9-7(2)10(13)5-11(14)12(9)8(3)15-6/h6-7,9-10,13-14H,3-5H2,1-2H3/t6-,7+,9-,10-/m1/s1
|
|
| InChIKey |
UYKZJIBPTBBMOB-BKFJMODKSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 210.27 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.646 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.452 | MDCK Permeability: | 0.00003650 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.087 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.996 | Plasma Protein Binding (PPB): | 62.78% |
| Volume Distribution (VD): | 0.752 | Fu: | 35.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.108 | CYP1A2-substrate: | 0.153 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.662 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.12 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.146 |
| CYP3A4-inhibitor: | 0.216 | CYP3A4-substrate: | 0.43 |
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ADMET: Excretion
| Clearance (CL): | 13.475 | Half-life (T1/2): | 0.383 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.647 |
| Drug-inuced Liver Injury (DILI): | 0.502 | AMES Toxicity: | 0.052 |
| Rat Oral Acute Toxicity: | 0.127 | Maximum Recommended Daily Dose: | 0.205 |
| Skin Sensitization: | 0.112 | Carcinogencity: | 0.845 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.41 |
| Respiratory Toxicity: | 0.864 |
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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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