NPs Basic Information
|
Name |
(1S,3R,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
|
| Molecular Formula | C10H18O | |
| IUPAC Name* |
(1S,3R,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
|
|
| SMILES |
C[C@@H]1[C@H]2C[C@]2(C[C@H]1O)C(C)C
|
|
| 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+/m1/s1
|
|
| InChIKey |
DZVXRFMREAADPP-KYXWUPHJSA-N
|
|
| Synonyms |
21653-18-9; (?)-Neothujol; CHEMBL3277901; DTXSID10486715; (1S,3R,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol; ZINC105444016
|
|
| CAS | 21653-18-9 | |
| PubChem CID | 12304607 | |
| ChEMBL ID | CHEMBL3277901 |
*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: | 2.6 |
| 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 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.55 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.994 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.806 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.442 | Plasma Protein Binding (PPB): | 83.25% |
| Volume Distribution (VD): | 1.022 | Fu: | 20.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.28 | CYP1A2-substrate: | 0.617 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.915 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.451 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.452 |
| CYP3A4-inhibitor: | 0.129 | CYP3A4-substrate: | 0.309 |
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ADMET: Excretion
| Clearance (CL): | 9.486 | Half-life (T1/2): | 0.574 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.112 |
| Drug-inuced Liver Injury (DILI): | 0.345 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.345 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.225 | Carcinogencity: | 0.091 |
| Eye Corrosion: | 0.967 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.298 |
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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 | ||
| ENC003098 |  |
1.000 | D04CSZ |  |
0.349 | ||
| ENC000950 |  |
0.349 | D0TQ1G |  |
0.200 | ||
| ENC000653 |  |
0.349 | D0N6FH |  |
0.197 | ||
| ENC002232 |  |
0.349 | D05VQI |  |
0.183 | ||
| ENC001145 |  |
0.333 | D04SFH |  |
0.183 | ||
| ENC000520 |  |
0.333 | D0R2KF |  |
0.176 | ||
| ENC000528 |  |
0.302 | D0D2TN |  |
0.172 | ||
| ENC004827 |  |
0.298 | D08PIQ |  |
0.172 | ||
| ENC004826 |  |
0.298 | D03IKT |  |
0.169 | ||
| ENC005252 |  |
0.292 | D0F1EX |  |
0.169 | ||