NPs Basic Information
|
Name |
Cyclobutaneethanol, 2-isopropenyl-1-methyl-, cis-(+)-
|
| Molecular Formula | C10H18O | |
| IUPAC Name* |
2-[(1R,2R)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol
|
|
| SMILES |
CC(=C)[C@H]1CC[C@]1(C)CCO
|
|
| InChI |
InChI=1S/C10H18O/c1-8(2)9-4-5-10(9,3)6-7-11/h9,11H,1,4-7H2,2-3H3/t9-,10-/m1/s1
|
|
| InChIKey |
SJKPJXGGNKMRPD-NXEZZACHSA-N
|
|
| Synonyms |
Fragranol; Cyclobutaneethanol, 2-isopropenyl-1-methyl-, cis-(+)-; Cyclobutaneethanol, 1-methyl-2-(1-methylethenyl)-, trans-; Cyclobutaneethanol, 2-isopropenyl-1-methyl-, stereoisomer; Cyclobutaneethanol, 1-methyl-2-(1-methylethenyl)-, (1R-cis)-; SCHEMBL7708509; 2-(2-Isopropenyl-1-methylcyclobutyl)ethanol #; Q67879891; (1R)-1-Methyl-2beta-isopropenylcyclobutane-1alpha-ethanol
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|
| CAS | NA | |
| PubChem CID | 6432285 | |
| 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: | 154.25 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.619 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.356 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.43 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.993 | Plasma Protein Binding (PPB): | 51.98% |
| Volume Distribution (VD): | 1.3 | Fu: | 54.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.117 | CYP1A2-substrate: | 0.805 |
| CYP2C19-inhibitor: | 0.061 | CYP2C19-substrate: | 0.809 |
| CYP2C9-inhibitor: | 0.048 | CYP2C9-substrate: | 0.571 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.715 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.241 |
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ADMET: Excretion
| Clearance (CL): | 6.964 | Half-life (T1/2): | 0.654 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.044 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.272 | Carcinogencity: | 0.08 |
| Eye Corrosion: | 0.979 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.131 |
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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 | ||
| ENC000852 |  |
0.349 | D07QKN |  |
0.196 | ||
| ENC003255 |  |
0.321 | D0H1QY |  |
0.184 | ||
| ENC001895 |  |
0.308 | D0O1UZ |  |
0.179 | ||
| ENC001925 |  |
0.308 | D0C1QZ |  |
0.179 | ||
| ENC000453 |  |
0.294 | D04VIS |  |
0.169 | ||
| ENC000369 |  |
0.283 | D0B4RU |  |
0.163 | ||
| ENC000786 |  |
0.273 | D00VZZ |  |
0.163 | ||
| ENC002392 |  |
0.273 | D0S7WX |  |
0.162 | ||
| ENC001284 |  |
0.261 | D0W6DG |  |
0.160 | ||
| ENC000411 |  |
0.261 | D04SFH |  |
0.155 | ||