NPs Basic Information
|
Name |
3-Methylnonane
|
| Molecular Formula | C10H22 | |
| IUPAC Name* |
3-methylnonane
|
|
| SMILES |
CCCCCCC(C)CC
|
|
| InChI |
InChI=1S/C10H22/c1-4-6-7-8-9-10(3)5-2/h10H,4-9H2,1-3H3
|
|
| InChIKey |
PLZDDPSCZHRBOY-UHFFFAOYSA-N
|
|
| Synonyms |
3-METHYLNONANE; 5911-04-6; Nonane, 3-methyl-; 3-methyl nonane; 3-mrthylnonane; 3-methyl-nonane; 3-Methylnonane, (DL)-; DTXSID70863649; EINECS 227-631-6; LMFA11000617; MFCD00027308; 3-Methylnonane, >=99.0% (GC); AKOS024319124; DB-053320; CS-0453989; FT-0635903; M0282; T72672; Q2815998
|
|
| CAS | 5911-04-6 | |
| PubChem CID | 22202 | |
| 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: | 142.28 | ALogp: | 5.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.474 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.316 | MDCK Permeability: | 0.00001280 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.775 |
| 30% Bioavailability (F30%): | 0.966 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.805 | Plasma Protein Binding (PPB): | 96.49% |
| Volume Distribution (VD): | 2.757 | Fu: | 3.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.956 | CYP1A2-substrate: | 0.604 |
| CYP2C19-inhibitor: | 0.553 | CYP2C19-substrate: | 0.699 |
| CYP2C9-inhibitor: | 0.51 | CYP2C9-substrate: | 0.818 |
| CYP2D6-inhibitor: | 0.082 | CYP2D6-substrate: | 0.08 |
| CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.143 |
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ADMET: Excretion
| Clearance (CL): | 7.2 | Half-life (T1/2): | 0.213 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.079 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.754 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.506 |
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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 | ||
| ENC000797 |  |
0.900 | D01QLH |  |
0.289 | ||
| ENC000519 |  |
0.727 | D0AY9Q |  |
0.278 | ||
| ENC001131 |  |
0.722 | D0Y3KG |  |
0.262 | ||
| ENC000850 |  |
0.692 | D05ATI |  |
0.254 | ||
| ENC000580 |  |
0.688 | D02MLW |  |
0.253 | ||
| ENC000769 |  |
0.676 | D0G2KD |  |
0.236 | ||
| ENC001148 |  |
0.667 | D0ZI4H |  |
0.233 | ||
| ENC001144 |  |
0.639 | D0N3NO |  |
0.232 | ||
| ENC000459 |  |
0.636 | D0I4DQ |  |
0.231 | ||
| ENC001154 |  |
0.629 | D08SJZ |  |
0.230 | ||