| IPAD-DB ID | C00141 |
| Name | Sulforaphane |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 6 H 1 1 N O S 2 |
| Molecular Weight | 177.3g/mol |
| IUPAC Name | 1-isothiocyanato-4-methylsulfinylbutane |
| InChI | InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2, 1H3 |
| InChIKey | SUVMJBTUFCVSAD-UHFFFAOYSA-N |
| Canonical SMILES | CS(=O)CCCCN=C=S |
| PubChem CID | 5350 |
| DrugBank Accession Number | - |
| CAS Registry Number | 4478-93-7 |
| Molecular Weight(Computed by SwissADME) | 177.29 |
| Hac(Computed by SwissADME) | 10 |
| Volume(Computed by ADMETlab 2.0) | 163.864 |
| Density(Computed by ADMETlab 2.0) | 1.08 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 2 |
| Flexibility(Computed by ADMETlab 2.0) | 2.5 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | 0.117 |
| LogD(Computed by ADMETlab 2.0) | -0.433 |
| logP(Computed by ADMETlab 2.0) | 0.636 |
| TPSA(Computed by SwissADME) | 80.73 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 5 |
| 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) | -6.38 |
| 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 |