NPs Basic Information
|
Name |
Dictamnol
|
| Molecular Formula | C12H18O | |
| IUPAC Name* |
(1S)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
|
|
| SMILES |
C[C@@]1(CCC2C1C=CCCC2=C)O
|
|
| InChI |
InChI=1S/C12H18O/c1-9-5-3-4-6-11-10(9)7-8-12(11,2)13/h4,6,10-11,13H,1,3,5,7-8H2,2H3/t10?,11?,12-/m0/s1
|
|
| InChIKey |
FIZZAWTVIDYQPI-MCIGGMRASA-N
|
|
| Synonyms |
Dictamnol
|
|
| CAS | NA | |
| PubChem CID | 91746503 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 178.27 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.563 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.276 | MDCK Permeability: | 0.00003440 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.063 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.992 | Plasma Protein Binding (PPB): | 66.72% |
| Volume Distribution (VD): | 1.137 | Fu: | 41.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.163 | CYP1A2-substrate: | 0.501 |
| CYP2C19-inhibitor: | 0.056 | CYP2C19-substrate: | 0.838 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.309 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.724 |
| CYP3A4-inhibitor: | 0.208 | CYP3A4-substrate: | 0.344 |
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ADMET: Excretion
| Clearance (CL): | 13.442 | Half-life (T1/2): | 0.194 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.265 | Maximum Recommended Daily Dose: | 0.544 |
| Skin Sensitization: | 0.054 | Carcinogencity: | 0.74 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.425 |
| Respiratory Toxicity: | 0.258 |
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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:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC002256 |  |
0.411 | D06CGB |  |
0.247 | ||
| ENC002199 |  |
0.375 | D06NXY |  |
0.241 | ||
| ENC001563 |  |
0.351 | D08QMX |  |
0.240 | ||
| ENC001565 |  |
0.351 | D00ZFP |  |
0.240 | ||
| ENC001826 |  |
0.351 | D0Z1FX |  |
0.234 | ||
| ENC001630 |  |
0.351 | D0J1ML |  |
0.232 | ||
| ENC001316 |  |
0.305 | D0SC8F |  |
0.231 | ||
| ENC002017 |  |
0.295 | D0A2AJ |  |
0.229 | ||
| ENC001469 |  |
0.290 | D02KIU |  |
0.226 | ||
| ENC005088 |  |
0.288 | D0T7ZQ |  |
0.217 | ||