NPs Basic Information
|
Name |
3,3,4-Trimethyl-4-(4-methylphenyl)cyclopentanol
|
| Molecular Formula | C15H22O | |
| IUPAC Name* |
3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-ol
|
|
| SMILES |
CC1=CC=C(C=C1)C2(CC(CC2(C)C)O)C
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|
| InChI |
InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(15,2)3/h5-8,13,16H,9-10H2,1-4H3
|
|
| InChIKey |
SRSPZMSNYAVIMD-UHFFFAOYSA-N
|
|
| Synonyms |
3,3,4-Trimethyl-4-(4-methylphenyl)cyclopentanol
|
|
| CAS | NA | |
| PubChem CID | 577188 | |
| 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: | 218.33 | ALogp: | 3.9 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.749 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.486 | MDCK Permeability: | 0.00002330 |
| Pgp-inhibitor: | 0.61 | Pgp-substrate: | 0.703 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.518 | Plasma Protein Binding (PPB): | 92.72% |
| Volume Distribution (VD): | 2.678 | Fu: | 10.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.132 | CYP1A2-substrate: | 0.878 |
| CYP2C19-inhibitor: | 0.477 | CYP2C19-substrate: | 0.934 |
| CYP2C9-inhibitor: | 0.272 | CYP2C9-substrate: | 0.718 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.737 |
| CYP3A4-inhibitor: | 0.38 | CYP3A4-substrate: | 0.635 |
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ADMET: Excretion
| Clearance (CL): | 12.927 | Half-life (T1/2): | 0.13 |
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ADMET: Toxicity
| hERG Blockers: | 0.07 | Human Hepatotoxicity (H-HT): | 0.077 |
| Drug-inuced Liver Injury (DILI): | 0.023 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.114 |
| Skin Sensitization: | 0.188 | Carcinogencity: | 0.158 |
| Eye Corrosion: | 0.275 | Eye Irritation: | 0.958 |
| Respiratory Toxicity: | 0.113 |
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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 | ||
| ENC000772 |  |
0.615 | D08KVZ |  |
0.270 | ||
| ENC001332 |  |
0.593 | D0N0RU |  |
0.256 | ||
| ENC000086 |  |
0.354 | D0X0WU |  |
0.253 | ||
| ENC000233 |  |
0.354 | D06GIP |  |
0.241 | ||
| ENC000199 |  |
0.346 | D05VQI |  |
0.241 | ||
| ENC000221 |  |
0.333 | D09BHB |  |
0.234 | ||
| ENC002919 |  |
0.304 | D0M6DO |  |
0.233 | ||
| ENC002065 |  |
0.303 | D0EJ6O |  |
0.233 | ||
| ENC000796 |  |
0.292 | D06OIV |  |
0.227 | ||
| ENC005896 |  |
0.275 | D06YPU |  |
0.224 | ||