NPs Basic Information
|
Name |
neo-iso-Thujanol
|
| Molecular Formula | C10H18O | |
| IUPAC Name* |
(3R,4S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
|
|
| SMILES |
C[C@@H]1[C@@H](CC2(C1C2)C(C)C)O
|
|
| InChI |
InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8?,9+,10?/m0/s1
|
|
| InChIKey |
DZVXRFMREAADPP-QGVKSAJWSA-N
|
|
| Synonyms |
neo-iso-Thujanol
|
|
| CAS | NA | |
| PubChem CID | 91752746 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 2.6 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.615 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.391 | MDCK Permeability: | 0.00002720 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.731 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.118 |
| 30% Bioavailability (F30%): | 0.464 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.824 | Plasma Protein Binding (PPB): | 75.25% |
| Volume Distribution (VD): | 1.254 | Fu: | 31.30% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.16 | CYP1A2-substrate: | 0.618 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.92 |
| CYP2C9-inhibitor: | 0.064 | CYP2C9-substrate: | 0.553 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.342 |
| CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.31 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 11.976 | Half-life (T1/2): | 0.457 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.167 |
| Drug-inuced Liver Injury (DILI): | 0.142 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.262 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.211 | Carcinogencity: | 0.218 |
| Eye Corrosion: | 0.751 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.3 |
——————————————————————————————————————————
*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 | ||
| ENC002220 |  |
1.000 | D04CSZ |  |
0.349 | ||
| ENC000653 |  |
0.349 | D0TQ1G |  |
0.200 | ||
| ENC000950 |  |
0.349 | D0N6FH |  |
0.197 | ||
| ENC001145 |  |
0.333 | D05VQI |  |
0.183 | ||
| ENC000520 |  |
0.333 | D04SFH |  |
0.183 | ||
| ENC000528 |  |
0.302 | D0R2KF |  |
0.176 | ||
| ENC004827 |  |
0.298 | D0D2TN |  |
0.172 | ||
| ENC005252 |  |
0.292 | D08PIQ |  |
0.172 | ||
| ENC003266 |  |
0.292 | D03IKT |  |
0.169 | ||
| ENC004915 |  |
0.292 | D0F1EX |  |
0.169 | ||