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Name |
Heptane 2,4dimethyl
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Molecular Formula | C9H20 | |
IUPAC Name* |
2,4-dimethylheptane
|
|
SMILES |
CCCC(C)CC(C)C
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|
InChI |
InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3
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|
InChIKey |
AUKVIBNBLXQNIZ-UHFFFAOYSA-N
|
|
Synonyms |
NA
|
|
CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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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: | 128.26 | ALogp: | 3.5 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
Heavy Atoms: | 9 | QED Weighted: | 0.532 |
Caco-2 Permeability: | -4.238 | MDCK Permeability: | 0.00002100 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.205 |
30% Bioavailability (F30%): | 0.798 |
Blood-Brain-Barrier Penetration (BBB): | 0.888 | Plasma Protein Binding (PPB): | 94.69% |
Volume Distribution (VD): | 2.267 | Fu: | 5.07% |
CYP1A2-inhibitor: | 0.934 | CYP1A2-substrate: | 0.661 |
CYP2C19-inhibitor: | 0.456 | CYP2C19-substrate: | 0.886 |
CYP2C9-inhibitor: | 0.642 | CYP2C9-substrate: | 0.893 |
CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.09 |
CYP3A4-inhibitor: | 0.047 | CYP3A4-substrate: | 0.19 |
Clearance (CL): | 10.671 | Half-life (T1/2): | 0.31 |
hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.023 |
Drug-inuced Liver Injury (DILI): | 0.122 | AMES Toxicity: | 0.004 |
Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.022 |
Skin Sensitization: | 0.393 | Carcinogencity: | 0.062 |
Eye Corrosion: | 0.988 | Eye Irritation: | 0.988 |
Respiratory Toxicity: | 0.197 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000505 | 1.000 | D00WUF | 0.308 | ||||
ENC001144 | 0.618 | D0Y3KG | 0.256 | ||||
ENC001207 | 0.583 | D0F0YZ | 0.226 | ||||
ENC000583 | 0.568 | D00MYT | 0.226 | ||||
ENC001199 | 0.543 | D0R6BR | 0.226 | ||||
ENC001174 | 0.528 | D0M1PQ | 0.225 | ||||
ENC001156 | 0.525 | D0B2OT | 0.220 | ||||
ENC000581 | 0.486 | D05PLH | 0.207 | ||||
ENC000503 | 0.485 | D03LGY | 0.206 | ||||
ENC001158 | 0.462 | D0ZK8H | 0.194 |