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Name |
Octadecane, 9-ethyl-9-heptyl-
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Molecular Formula | C27H56 | |
IUPAC Name* |
9-ethyl-9-heptyloctadecane
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SMILES |
CCCCCCCCCC(CC)(CCCCCCC)CCCCCCCC
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InChI |
InChI=1S/C27H56/c1-5-9-12-15-17-20-23-26-27(8-4,24-21-18-14-11-7-3)25-22-19-16-13-10-6-2/h5-26H2,1-4H3
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InChIKey |
LRJHOBBNMAGOIG-UHFFFAOYSA-N
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Synonyms |
Octadecane, 9-ethyl-9-heptyl-; 9-Ethyl-9-heptyloctadecane; 9-Ethyl-9-n-heptyloctadecane; 55282-27-4; NSC170888; 9-Ethyl-9-heptyloctadecane #; DTXSID70305493; NSC-170888
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CAS | 55282-27-4 | |
PubChem CID | 298664 | |
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 | |
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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: | 380.7 | ALogp: | 14.4 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 22 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
Heavy Atoms: | 27 | QED Weighted: | 0.134 |
Caco-2 Permeability: | -5.12 | MDCK Permeability: | 0.00000388 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.364 |
30% Bioavailability (F30%): | 1 |
Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 98.35% |
Volume Distribution (VD): | 4.033 | Fu: | 1.27% |
CYP1A2-inhibitor: | 0.049 | CYP1A2-substrate: | 0.17 |
CYP2C19-inhibitor: | 0.12 | CYP2C19-substrate: | 0.435 |
CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.849 |
CYP2D6-inhibitor: | 0.426 | CYP2D6-substrate: | 0.043 |
CYP3A4-inhibitor: | 0.354 | CYP3A4-substrate: | 0.04 |
Clearance (CL): | 4.254 | Half-life (T1/2): | 0.012 |
hERG Blockers: | 0.401 | Human Hepatotoxicity (H-HT): | 0.052 |
Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.003 |
Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.076 |
Skin Sensitization: | 0.931 | Carcinogencity: | 0.022 |
Eye Corrosion: | 0.985 | Eye Irritation: | 0.914 |
Respiratory Toxicity: | 0.177 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000428 | 0.630 | D00AOJ | 0.532 | ||||
ENC001034 | 0.629 | D00FGR | 0.448 | ||||
ENC000285 | 0.627 | D07ILQ | 0.442 | ||||
ENC000430 | 0.624 | D0Z5SM | 0.409 | ||||
ENC000432 | 0.621 | D00MLW | 0.376 | ||||
ENC000442 | 0.618 | D0T9TJ | 0.367 | ||||
ENC000446 | 0.615 | D00STJ | 0.355 | ||||
ENC000400 | 0.613 | D0O1PH | 0.349 | ||||
ENC005691 | 0.605 | D05ATI | 0.348 | ||||
ENC001180 | 0.604 | D0Z1QC | 0.342 |