NPs Basic Information
|
Name |
trans-Sabinene hydrate
|
| Molecular Formula | C10H18O | |
| IUPAC Name* |
(2S,5R)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol
|
|
| SMILES |
CC(C)[C@]12CC[C@](C1C2)(C)O
|
|
| InChI |
InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8?,9-,10+/m0/s1
|
|
| InChIKey |
KXSDPILWMGFJMM-CBMCFHRWSA-N
|
|
| Synonyms |
trans-Sabinene hydrate
|
|
| CAS | NA | |
| PubChem CID | 12315151 | |
| 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: | 2.1 |
| 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 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.315 | MDCK Permeability: | 0.00003150 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.081 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.651 | Plasma Protein Binding (PPB): | 68.85% |
| Volume Distribution (VD): | 1.304 | Fu: | 33.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.144 | CYP1A2-substrate: | 0.512 |
| CYP2C19-inhibitor: | 0.079 | CYP2C19-substrate: | 0.888 |
| CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.139 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.254 |
| CYP3A4-inhibitor: | 0.411 | CYP3A4-substrate: | 0.352 |
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ADMET: Excretion
| Clearance (CL): | 9.053 | Half-life (T1/2): | 0.388 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.11 |
| Drug-inuced Liver Injury (DILI): | 0.065 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.178 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.183 | Carcinogencity: | 0.175 |
| Eye Corrosion: | 0.938 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.268 |
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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 | ||
| ENC000653 |  |
1.000 | D07QKN |  |
0.271 | ||
| ENC005252 |  |
0.512 | D04CSZ |  |
0.234 | ||
| ENC001292 |  |
0.381 | D0H1QY |  |
0.234 | ||
| ENC001814 |  |
0.381 | D01CKY |  |
0.210 | ||
| ENC000528 |  |
0.366 | D0V8HA |  |
0.196 | ||
| ENC001893 |  |
0.358 | D0L2LS |  |
0.190 | ||
| ENC003100 |  |
0.358 | D0U3GL |  |
0.184 | ||
| ENC002220 |  |
0.349 | D0Z1XD |  |
0.184 | ||
| ENC000331 |  |
0.341 | D01JEU |  |
0.182 | ||
| ENC000520 |  |
0.333 | D04ATM |  |
0.181 | ||