NPs Basic Information
|
Name |
2,3,4,7-Tetrahydro-1H-indene
|
| Molecular Formula | C9H12 | |
| IUPAC Name* |
2,3,4,7-tetrahydro-1H-indene
|
|
| SMILES |
C1CC2=C(C1)CC=CC2
|
|
| InChI |
InChI=1S/C9H12/c1-2-5-9-7-3-6-8(9)4-1/h1-2H,3-7H2
|
|
| InChIKey |
PJEOOBRBALZZSL-UHFFFAOYSA-N
|
|
| Synonyms |
7603-37-4; 2,3,4,7-Tetrahydro-1H-indene; Bicyclo[4.3.0]nona-3,6(1)-diene; 4,7-Dihydroindan; 1H-Indene, 2,3,4,7-tetrahydro-; EINECS 231-514-5; 1H-Indene,2,3,4,7-tetrahydro-; Indan, 4,7-dihydro-; DTXSID80226943; ZINC2242744; AKOS015898162; Bicyclo[4.3.0]nona-1(6),3-diene; DB-056016; FT-0636533
|
|
| CAS | 7603-37-4 | |
| PubChem CID | 82076 | |
| 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: | 120.19 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 9 | QED Weighted: | 0.428 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.432 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.421 |
| 30% Bioavailability (F30%): | 0.954 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.729 | Plasma Protein Binding (PPB): | 90.93% |
| Volume Distribution (VD): | 4.816 | Fu: | 3.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.921 | CYP1A2-substrate: | 0.3 |
| CYP2C19-inhibitor: | 0.251 | CYP2C19-substrate: | 0.077 |
| CYP2C9-inhibitor: | 0.168 | CYP2C9-substrate: | 0.757 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.86 |
| CYP3A4-inhibitor: | 0.112 | CYP3A4-substrate: | 0.155 |
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ADMET: Excretion
| Clearance (CL): | 12.546 | Half-life (T1/2): | 0.676 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.125 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.147 |
| Skin Sensitization: | 0.8 | Carcinogencity: | 0.968 |
| Eye Corrosion: | 0.123 | Eye Irritation: | 0.955 |
| Respiratory Toxicity: | 0.019 |
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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 | ||
| ENC000345 |  |
0.256 | D0E6YQ |  |
0.183 | ||
| ENC005518 |  |
0.237 | D05IHU |  |
0.180 | ||
| ENC000518 |  |
0.229 | D07GRH |  |
0.169 | ||
| ENC003479 |  |
0.220 | D0UM7O |  |
0.161 | ||
| ENC001520 |  |
0.217 | D06XZR |  |
0.156 | ||
| ENC001739 |  |
0.214 | D0N8DP |  |
0.156 | ||
| ENC001663 |  |
0.214 | D0S5YC |  |
0.154 | ||
| ENC004080 |  |
0.211 | D0YG7M |  |
0.152 | ||
| ENC004081 |  |
0.211 | D00ZFP |  |
0.151 | ||
| ENC000901 |  |
0.209 | D0Y2CJ |  |
0.150 | ||