| IPAD-DB ID | D00088 |
| Name | Nicotine |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 0 H 1 4 N 2 |
| Molecular Weight | 162.23 g/mol |
| IUPAC Name | 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine |
| InChI | InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 |
| InChIKey | SNICXCGAKADSCV-JTQLQIEISA-N |
| Canonical SMILES | CN1CCCC1C2=CN=CC=C2 |
| PubChem CID | 89594 |
| DrugBank Accession Number | DB00184 |
| CAS Registry Number | 1954-11-05 00:00:00 |
| Ki | |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | |
| Research Models | |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 162.23 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 178.488 |
| Density(Computed by ADMETlab 2.0) | 0.908 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 11 |
| Flexibility(Computed by ADMETlab 2.0) | 0.091 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | 0.573 |
| LogD(Computed by ADMETlab 2.0) | 0.735 |
| logP(Computed by ADMETlab 2.0) | 0.885 |
| TPSA(Computed by SwissADME) | 16.13 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.46 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |