NPs Basic Information
|
Name |
Daldiniol C
|
| Molecular Formula | C13H16O3 | |
| IUPAC Name* |
4-[5-(hydroxymethyl)-2-methoxyphenyl]-2-methylbut-3-yn-1-ol
|
|
| SMILES |
COc1ccc(CO)cc1C#CC(C)CO
|
|
| InChI |
InChI=1S/C13H16O3/c1-10(8-14)3-5-12-7-11(9-15)4-6-13(12)16-2/h4,6-7,10,14-15H,8-9H2,1-2H3/t10-/m0/s1
|
|
| InChIKey |
ZRHJKVVIKGFPAV-JTQLQIEISA-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: | 220.27 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.761 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.229 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.014 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.982 | Plasma Protein Binding (PPB): | 83.77% |
| Volume Distribution (VD): | 0.985 | Fu: | 7.10% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.519 | CYP1A2-substrate: | 0.826 |
| CYP2C19-inhibitor: | 0.683 | CYP2C19-substrate: | 0.787 |
| CYP2C9-inhibitor: | 0.409 | CYP2C9-substrate: | 0.793 |
| CYP2D6-inhibitor: | 0.044 | CYP2D6-substrate: | 0.874 |
| CYP3A4-inhibitor: | 0.289 | CYP3A4-substrate: | 0.482 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.246 | Half-life (T1/2): | 0.804 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.266 |
| Drug-inuced Liver Injury (DILI): | 0.919 | AMES Toxicity: | 0.538 |
| Rat Oral Acute Toxicity: | 0.138 | Maximum Recommended Daily Dose: | 0.134 |
| Skin Sensitization: | 0.59 | Carcinogencity: | 0.806 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.807 |
| Respiratory Toxicity: | 0.502 |
——————————————————————————————————————————
*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