NPs Basic Information
|
Name |
Endo-8,9-dihydrodicyclopentadiene
|
| Molecular Formula | C10H14 | |
| IUPAC Name* |
(1S,2R,6R,7R)-tricyclo[5.2.1.02,6]dec-3-ene
|
|
| SMILES |
C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C=CC3
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|
| InChI |
InChI=1S/C10H14/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,7-10H,3-6H2/t7-,8+,9-,10+/m0/s1
|
|
| InChIKey |
HANKSFAYJLDDKP-QCLAVDOMSA-N
|
|
| Synonyms |
Endo-8,9-dihydrodicyclopentadiene; J6JB9077LR; 8,9-Dihydrodicyclopentadiene, endo-; ZINC98177029; Q27281274; 4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-, (3aR,4S,7R,7aR)-rel-; 4,7-METHANO-1H-INDENE, 3A,4,5,6,7,7A-HEXAHYDRO-, (3A.ALPHA.,4.ALPHA.,7.ALPHA.,7A.ALPHA.)-
|
|
| CAS | NA | |
| PubChem CID | 12592100 | |
| 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: | 134.22 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 10 | QED Weighted: | 0.445 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.463 | MDCK Permeability: | 0.00003540 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.029 |
| 30% Bioavailability (F30%): | 0.019 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.389 | Plasma Protein Binding (PPB): | 93.44% |
| Volume Distribution (VD): | 2.657 | Fu: | 7.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.836 |
| CYP2C19-inhibitor: | 0.483 | CYP2C19-substrate: | 0.83 |
| CYP2C9-inhibitor: | 0.133 | CYP2C9-substrate: | 0.657 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.745 |
| CYP3A4-inhibitor: | 0.393 | CYP3A4-substrate: | 0.275 |
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ADMET: Excretion
| Clearance (CL): | 14.087 | Half-life (T1/2): | 0.638 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.19 |
| Drug-inuced Liver Injury (DILI): | 0.84 | AMES Toxicity: | 0.185 |
| Rat Oral Acute Toxicity: | 0.106 | Maximum Recommended Daily Dose: | 0.078 |
| Skin Sensitization: | 0.942 | Carcinogencity: | 0.472 |
| Eye Corrosion: | 0.989 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.385 |
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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 | ||
| ENC001169 |  |
0.267 | D0L0MK |  |
0.209 | ||
| ENC000828 |  |
0.245 | D04URO |  |
0.207 | ||
| ENC002860 |  |
0.239 | D06OSM |  |
0.191 | ||
| ENC002040 |  |
0.222 | D0Z1FX |  |
0.187 | ||
| ENC001298 |  |
0.222 | D04CSZ |  |
0.180 | ||
| ENC003771 |  |
0.217 | D0H4JM |  |
0.180 | ||
| ENC003074 |  |
0.217 | D08QMX |  |
0.176 | ||
| ENC001414 |  |
0.212 | D0F1UL |  |
0.175 | ||
| ENC002215 |  |
0.211 | D0K0EK |  |
0.171 | ||
| ENC003784 |  |
0.211 | D0R7WU |  |
0.164 | ||