NPs Basic Information
|
Name |
6-((3E, 5E)-5, 7-dimethyl-2-methylenenona-3, 5-dienyl)-2, 4-dihydroxy-3-methylbenza-ldehyde
|
| Molecular Formula | C19H24O4 | |
| IUPAC Name* |
6-(5,7-dimethyl-2-oxonona-3,5-dienyl)-2,4-dihydroxy-3-methylbenzaldehyde
|
|
| SMILES |
CCC(C)C=C(C)C=CC(=O)Cc1cc(O)c(C)c(O)c1C=O
|
|
| InChI |
InChI=1S/C19H24O4/c1-5-12(2)8-13(3)6-7-16(21)9-15-10-18(22)14(4)19(23)17(15)11-20/h6-8,10-12,22-23H,5,9H2,1-4H3/b7-6+,13-8+/t12-/m0/s1
|
|
| InChIKey |
SRUILBLGVMJFPG-YDROHTJRSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Physi-Chem Properties
| Molecular Weight: | 316.4 | ALogp: | 3.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.44 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.97 | MDCK Permeability: | 0.00001660 |
| Pgp-inhibitor: | 0.294 | Pgp-substrate: | 0.324 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.784 |
| 30% Bioavailability (F30%): | 0.011 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.446 | Plasma Protein Binding (PPB): | 95.14% |
| Volume Distribution (VD): | 0.924 | Fu: | 2.38% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.777 | CYP1A2-substrate: | 0.825 |
| CYP2C19-inhibitor: | 0.553 | CYP2C19-substrate: | 0.365 |
| CYP2C9-inhibitor: | 0.772 | CYP2C9-substrate: | 0.906 |
| CYP2D6-inhibitor: | 0.644 | CYP2D6-substrate: | 0.711 |
| CYP3A4-inhibitor: | 0.445 | CYP3A4-substrate: | 0.307 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.712 | Half-life (T1/2): | 0.938 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.201 |
| Drug-inuced Liver Injury (DILI): | 0.209 | AMES Toxicity: | 0.069 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.919 |
| Skin Sensitization: | 0.886 | Carcinogencity: | 0.13 |
| Eye Corrosion: | 0.224 | Eye Irritation: | 0.854 |
| Respiratory Toxicity: | 0.933 |
——————————————————————————————————————————
*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