NPs Basic Information
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Name |
3,3a,5,6,9,9a-Hexahydro-1-(1,5-dimethyl-4,5-dihydroxyhexyl)-3a-methyl-5-hydroxycyclopenta[b][1]benzopyran-8(7H)-one
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| Molecular Formula | C21H32O5 | |
| IUPAC Name* |
1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
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| SMILES |
CC(CCC(C(C)(C)O)O)C1=CCC2(C1CC3=C(O2)C(CCC3=O)O)C
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| InChI |
InChI=1S/C21H32O5/c1-12(5-8-18(24)20(2,3)25)13-9-10-21(4)15(13)11-14-16(22)6-7-17(23)19(14)26-21/h9,12,15,17-18,23-25H,5-8,10-11H2,1-4H3
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| InChIKey |
JTDRYGZNULUXEU-UHFFFAOYSA-N
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| Synonyms |
Tricycloalternarene 6a; 3,3a,5,6,9,9a-Hexahydro-1-(1,5-dimethyl-4,5-dihydroxyhexyl)-3a-methyl-5-hydroxycyclopenta[b][1]benzopyran-8(7H)-one
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| CAS | NA | |
| PubChem CID | 100943921 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 364.5 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.651 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.566 | MDCK Permeability: | 0.00002080 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.25 | 20% Bioavailability (F20%): | 0.942 |
| 30% Bioavailability (F30%): | 0.021 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.828 | Plasma Protein Binding (PPB): | 61.43% |
| Volume Distribution (VD): | 1.227 | Fu: | 27.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.174 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.669 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.209 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.31 |
| CYP3A4-inhibitor: | 0.059 | CYP3A4-substrate: | 0.253 |
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ADMET: Excretion
| Clearance (CL): | 13.689 | Half-life (T1/2): | 0.593 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.294 |
| Drug-inuced Liver Injury (DILI): | 0.303 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.912 | Maximum Recommended Daily Dose: | 0.563 |
| Skin Sensitization: | 0.019 | Carcinogencity: | 0.934 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.213 |
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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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