NPs Basic Information
|
Name |
Cycloeicosane
|
| Molecular Formula | C20H40 | |
| IUPAC Name* |
cycloicosane
|
|
| SMILES |
C1CCCCCCCCCCCCCCCCCCC1
|
|
| InChI |
InChI=1S/C20H40/c1-2-4-6-8-10-12-14-16-18-20-19-17-15-13-11-9-7-5-3-1/h1-20H2
|
|
| InChIKey |
ZBLGFUHEYYJSSE-UHFFFAOYSA-N
|
|
| Synonyms |
Cycloeicosane; Cycloicosane; 296-56-0; Cycloicosane #; DTXSID40183780; Q17992497
|
|
| CAS | 296-56-0 | |
| PubChem CID | 520444 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 280.5 | ALogp: | 11.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.412 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.179 | MDCK Permeability: | 0.00000684 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.108 |
| 30% Bioavailability (F30%): | 0.999 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 98.25% |
| Volume Distribution (VD): | 4.423 | Fu: | 1.13% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.157 |
| CYP2C19-inhibitor: | 0.206 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.964 |
| CYP2D6-inhibitor: | 0.183 | CYP2D6-substrate: | 0.049 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.024 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.071 | Half-life (T1/2): | 0.029 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.375 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.539 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.054 |
| Skin Sensitization: | 0.974 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.933 |
| Respiratory Toxicity: | 0.595 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
Showing 1 to 10 of 10 entries