| IPAD-DB ID | C00931 |
| Name | Spermidine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 7 H 1 9 N 3 |
| Molecular Weight | 145.25g/mol |
| IUPAC Name | N'-(3-aminopropyl)butane-1, 4-diamine |
| InChI | InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H, 1-9H2 |
| InChIKey | ATHGHQPFGPMSJY-UHFFFAOYSA-N |
| Canonical SMILES | C(CCNCCCN)CN |
| PubChem CID | 1102 |
| DrugBank Accession Number | - |
| CAS Registry Number | 124-20-9 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ1-42 |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 145.25 |
| Hac(Computed by SwissADME) | 10 |
| Volume(Computed by ADMETlab 2.0) | 162.619 |
| Density(Computed by ADMETlab 2.0) | 0.893 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 0 |
| Flexibility(Computed by ADMETlab 2.0) | inf |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | 0.899 |
| LogD(Computed by ADMETlab 2.0) | -2.154 |
| logP(Computed by ADMETlab 2.0) | -0.34 |
| TPSA(Computed by SwissADME) | 64.07 Ų |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| 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) | -6.31 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 0 violation |
| Ghose(Computed by SwissADME) | No, 1 violation: MW<160 |
| Veber(Computed by SwissADME) | Yes |
| Egan(Computed by SwissADME) | Yes |
| Muegge(Computed by SwissADME) | No, 1 violation: MW<200 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |