NPs Basic Information
|
Name |
2-Methyloctacosane
|
| Molecular Formula | C29H60 | |
| IUPAC Name* |
2-methyloctacosane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
|
|
| InChI |
InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3
|
|
| InChIKey |
YGCGPCUUTAKOEU-UHFFFAOYSA-N
|
|
| Synonyms |
2-Methyloctacosane; Isononacosane; Octacosane, 2-methyl-; 1560-98-1; 27-Methyloctacosane; GQC0O92KJK; 52701-71-0; Heptacosane, dimethyl-; 2-Methyl-Octacosane; UNII-GQC0O92KJK; DTXSID4075081; LMFA11000349; A905947
|
|
| CAS | 1560-98-1 | |
| PubChem CID | 519147 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 408.8 | ALogp: | 15.6 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 25 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 29 | QED Weighted: | 0.106 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.351 | MDCK Permeability: | 0.00000316 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.057 |
| 30% Bioavailability (F30%): | 1 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 100.71% |
| Volume Distribution (VD): | 5.228 | Fu: | 0.81% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.126 |
| CYP2C19-inhibitor: | 0.106 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.985 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.007 |
| CYP3A4-inhibitor: | 0.12 | CYP3A4-substrate: | 0.016 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.357 | Half-life (T1/2): | 0.006 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.408 | Human Hepatotoxicity (H-HT): | 0.004 |
| Drug-inuced Liver Injury (DILI): | 0.519 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.047 |
| Skin Sensitization: | 0.977 | Carcinogencity: | 0.014 |
| Eye Corrosion: | 0.997 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.154 |
——————————————————————————————————————————
*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