|
Name |
2,3,5-Trimethylhexane
|
Molecular Formula | C9H20 | |
IUPAC Name* |
2,3,5-trimethylhexane
|
|
SMILES |
CC(C)CC(C)C(C)C
|
|
InChI |
InChI=1S/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3
|
|
InChIKey |
ODGLTLJZCVNPBU-UHFFFAOYSA-N
|
|
Synonyms |
2,3,5-TRIMETHYLHEXANE; 1069-53-0; Hexane, 2,3,5-trimethyl-; Hexane,2,3,5-trimethyl-; EINECS 213-957-6; 2,3,5-trimethyl-hexane; DTXSID70870833; CHEBI:141559; AKOS006271489; FT-0732512; Q5651194
|
|
CAS | 1069-53-0 | |
PubChem CID | 14045 | |
ChEMBL ID | NA |
Chemical Classification: |
|
|
---|
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 |
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 |
Molecular Weight: | 128.25 | ALogp: | 4.2 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
Heavy Atoms: | 9 | QED Weighted: | 0.537 |
Caco-2 Permeability: | -4.233 | MDCK Permeability: | 0.00002010 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.589 |
30% Bioavailability (F30%): | 0.866 |
Blood-Brain-Barrier Penetration (BBB): | 0.818 | Plasma Protein Binding (PPB): | 94.35% |
Volume Distribution (VD): | 1.908 | Fu: | 4.92% |
CYP1A2-inhibitor: | 0.735 | CYP1A2-substrate: | 0.597 |
CYP2C19-inhibitor: | 0.173 | CYP2C19-substrate: | 0.937 |
CYP2C9-inhibitor: | 0.67 | CYP2C9-substrate: | 0.456 |
CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.081 |
CYP3A4-inhibitor: | 0.087 | CYP3A4-substrate: | 0.389 |
Clearance (CL): | 12.266 | Half-life (T1/2): | 0.282 |
hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.027 |
Drug-inuced Liver Injury (DILI): | 0.246 | AMES Toxicity: | 0.006 |
Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.035 |
Skin Sensitization: | 0.088 | Carcinogencity: | 0.064 |
Eye Corrosion: | 0.978 | Eye Irritation: | 0.992 |
Respiratory Toxicity: | 0.054 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000462 | 0.517 | D0B2OT | 0.256 | ||||
ENC001213 | 0.486 | D00WUF | 0.250 | ||||
ENC001158 | 0.474 | D0A3HB | 0.217 | ||||
ENC002241 | 0.471 | D08KVZ | 0.197 | ||||
ENC000505 | 0.406 | D04MWJ | 0.195 | ||||
ENC005689 | 0.406 | D0R1QE | 0.192 | ||||
ENC001207 | 0.400 | D0P7VJ | 0.177 | ||||
ENC000619 | 0.400 | D02EZM | 0.175 | ||||
ENC001171 | 0.368 | D0BZ7W | 0.173 | ||||
ENC000187 | 0.343 | D0YQ5L | 0.173 |