| IPAD-DB ID | S00160 |
| Name | Zinc protoporphyrin IX |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 3 4 H 3 2 N 4 O 4 Z n |
| Molecular Weight | 626.0 g/mol |
| IUPAC Name | zinc;3-[18-(2-carboxyethyl)-7, 12-bis(ethenyl)-3, 8, 13, 17-tetramethylporphyrin-21, 23-diid-2-yl]propanoic acid |
| InChI | InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8, 13-16H, 1-2, 9-12H2, 3-6H3, (H4, 35, 36, 37, 38, 39, 40, 41, 42);/q;+2/p-2 |
| InChIKey | FUTVBRXUIKZACV-UHFFFAOYSA-L |
| Canonical SMILES | CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Zn+2] |
| PubChem CID | 448842 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Molecular Weight(Computed by SwissADME) | 626.02 |
| Hac(Computed by SwissADME) | 43 |
| Volume(Computed by ADMETlab 2.0) | 590.802 |
| Density(Computed by ADMETlab 2.0) | 0.948 |
| nRing(Computed by ADMETlab 2.0) | 5 |
| MaxRing(Computed by ADMETlab 2.0) | 20 |
| nHet(Computed by ADMETlab 2.0) | 8 |
| fChar(Computed by ADMETlab 2.0) | -2 |
| nRig(Computed by ADMETlab 2.0) | 32 |
| Flexibility(Computed by ADMETlab 2.0) | 0.25 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.942 |
| LogD(Computed by ADMETlab 2.0) | 3.26 |
| logP(Computed by ADMETlab 2.0) | 6.298 |
| TPSA(Computed by SwissADME) | 125.1 |
| Hbond Acceptor(Computed by SwissADME) | 8 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 8 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| 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) | -6.83 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |