NPs Basic Information
|
Name |
1H-Pyrazole, 4,5-dihydro-5,5-dimethyl-4-(1-methylethylidene)-
|
| Molecular Formula | C8H14N2 | |
| IUPAC Name* |
5,5-dimethyl-4-propan-2-ylidene-1H-pyrazole
|
|
| SMILES |
CC(=C1C=NNC1(C)C)C
|
|
| InChI |
InChI=1S/C8H14N2/c1-6(2)7-5-9-10-8(7,3)4/h5,10H,1-4H3
|
|
| InChIKey |
DKLRQEIICLZTQW-UHFFFAOYSA-N
|
|
| Synonyms |
106251-09-6; 1H-Pyrazole, 4,5-dihydro-5,5-dimethyl-4-(1-methylethylidene)-; 1H-Pyrazole, 4,5-dihydro-5,5-dimethyl-4-isopropylidene-; DTXSID80339663; 5,5-Dimethyl-4-(1-methylethylidene)-4,5-dihydro-1H-pyrazole #
|
|
| CAS | 106251-09-6 | |
| PubChem CID | 557693 | |
| 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: | 138.21 | ALogp: | 1.7 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 24.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.545 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.759 | MDCK Permeability: | 0.00001120 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.312 |
| Human Intestinal Absorption (HIA): | 0.048 | 20% Bioavailability (F20%): | 0.859 |
| 30% Bioavailability (F30%): | 0.194 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.686 | Plasma Protein Binding (PPB): | 69.50% |
| Volume Distribution (VD): | 2.428 | Fu: | 42.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.937 | CYP1A2-substrate: | 0.87 |
| CYP2C19-inhibitor: | 0.29 | CYP2C19-substrate: | 0.834 |
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.807 |
| CYP2D6-inhibitor: | 0.224 | CYP2D6-substrate: | 0.832 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.633 |
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ADMET: Excretion
| Clearance (CL): | 3.433 | Half-life (T1/2): | 0.932 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.061 |
| Drug-inuced Liver Injury (DILI): | 0.205 | AMES Toxicity: | 0.129 |
| Rat Oral Acute Toxicity: | 0.759 | Maximum Recommended Daily Dose: | 0.242 |
| Skin Sensitization: | 0.751 | Carcinogencity: | 0.952 |
| Eye Corrosion: | 0.943 | Eye Irritation: | 0.698 |
| Respiratory Toxicity: | 0.964 |
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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 | ||
| ENC000965 |  |
0.211 | D0U4VT |  |
0.159 | ||
| ENC000395 |  |
0.205 | D0M1PQ |  |
0.156 | ||
| ENC000832 |  |
0.205 | D0S7WX |  |
0.153 | ||
| ENC000457 |  |
0.200 | D0W6DG |  |
0.151 | ||
| ENC000847 |  |
0.200 | D02DGU |  |
0.149 | ||
| ENC000770 |  |
0.196 | D0G3PI |  |
0.149 | ||
| ENC001813 |  |
0.196 | D00DKK |  |
0.149 | ||
| ENC001827 |  |
0.196 | D0H6VY |  |
0.148 | ||
| ENC001425 |  |
0.189 | D0H1QY |  |
0.146 | ||
| ENC001853 |  |
0.185 | D0V8HA |  |
0.137 | ||