NPs Basic Information
|
Name |
1,2,3,4-Tetramethylfulvene
|
| Molecular Formula | C10H14 | |
| IUPAC Name* |
1,2,3,4-tetramethyl-5-methylidenecyclopenta-1,3-diene
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|
| SMILES |
CC1=C(C(=C)C(=C1C)C)C
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|
| InChI |
InChI=1S/C10H14/c1-6-7(2)9(4)10(5)8(6)3/h1H2,2-5H3
|
|
| InChIKey |
RYLMKTLFCIGRQD-UHFFFAOYSA-N
|
|
| Synonyms |
1,2,3,4-Tetramethylfulvene; 2,3,4,5-tetramethylfulvene; 76089-59-3; 1,2,3,4-tetramethyl-5-methylidenecyclopenta-1,3-diene; 1,2,3,4-Tetramethyl-5-methylene-1,3-cyclopentadiene; 1,3-Cyclopentadiene, 1,2,3,4-tetramethyl-5-methylene-; tetramethylfulvene; 1,3-Cyclopentadiene,1,2,3,4-tetramethyl-5-methylene-; CHEBI:52000; RYLMKTLFCIGRQD-UHFFFAOYSA-; DTXSID50226975; ZINC64625040; Q27123082; 1,2,3,4-Tetramethyl-5-methylene-1,3-cyclopentadiene #
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|
| CAS | 76089-59-3 | |
| PubChem CID | 144751 | |
| 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: | 1.6 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.469 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.504 | MDCK Permeability: | 0.00002040 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.041 | Plasma Protein Binding (PPB): | 84.70% |
| Volume Distribution (VD): | 3.5 | Fu: | 22.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.987 | CYP1A2-substrate: | 0.958 |
| CYP2C19-inhibitor: | 0.755 | CYP2C19-substrate: | 0.841 |
| CYP2C9-inhibitor: | 0.497 | CYP2C9-substrate: | 0.626 |
| CYP2D6-inhibitor: | 0.947 | CYP2D6-substrate: | 0.228 |
| CYP3A4-inhibitor: | 0.081 | CYP3A4-substrate: | 0.457 |
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ADMET: Excretion
| Clearance (CL): | 9.286 | Half-life (T1/2): | 0.465 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.077 |
| Drug-inuced Liver Injury (DILI): | 0.102 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.807 | Maximum Recommended Daily Dose: | 0.082 |
| Skin Sensitization: | 0.235 | Carcinogencity: | 0.276 |
| Eye Corrosion: | 0.302 | Eye Irritation: | 0.51 |
| Respiratory Toxicity: | 0.723 |
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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 | ||
| ENC001337 |  |
0.359 | D0FA2O |  |
0.180 | ||
| ENC001362 |  |
0.341 | D0Y4DY |  |
0.175 | ||
| ENC000181 |  |
0.308 | D0H6VY |  |
0.173 | ||
| ENC000477 |  |
0.308 | D09EBS |  |
0.169 | ||
| ENC000342 |  |
0.308 | D0L5FY |  |
0.169 | ||
| ENC001374 |  |
0.271 | D05QDC |  |
0.156 | ||
| ENC000728 |  |
0.262 | D0U3DU |  |
0.155 | ||
| ENC002336 |  |
0.262 | D0X0RI |  |
0.154 | ||
| ENC005230 |  |
0.262 | D06GIP |  |
0.149 | ||
| ENC000646 |  |
0.243 | D01PJR |  |
0.148 | ||