| IPAD-DB ID | D01366 |
| Name | Carbenoxolone |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 3 4 H 5 0 O 7 |
| Molecular Weight | 570.8 g/mol |
| IUPAC Name | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| InChI | InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1 |
| InChIKey | OBZHEBDUNPOCJG-WBXJDKIVSA-N |
| Canonical SMILES | CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C |
| PubChem CID | 636403 |
| DrugBank Accession Number | - |
| CAS Registry Number | 5697-56-3 |
| Molecular Weight(Computed by SwissADME) | 570.76 |
| Hac(Computed by SwissADME) | 41 |
| Volume(Computed by ADMETlab 2.0) | 602.187 |
| Density(Computed by ADMETlab 2.0) | 0.947 |
| nRing(Computed by ADMETlab 2.0) | 5 |
| MaxRing(Computed by ADMETlab 2.0) | 5 |
| nHet(Computed by ADMETlab 2.0) | 7 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 30 |
| Flexibility(Computed by ADMETlab 2.0) | 0.2 |
| Stero Centers(Computed by ADMETlab 2.0) | 8 |
| LogS(Computed by ADMETlab 2.0) | -4.65 |
| LogD(Computed by ADMETlab 2.0) | 4.791 |
| logP(Computed by ADMETlab 2.0) | 4.639 |
| TPSA(Computed by SwissADME) | 117.97 |
| Hbond Acceptor(Computed by SwissADME) | 7 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 6 |
| GI Absorption(Computed by SwissADME) | Low |
| 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) | -5.88 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 4 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |