| IPAD-DB ID | C00848 |
| Name | Paclitaxel |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 4 7 H 5 1 N O 1 4 |
| Molecular Weight | 853.9g/mol |
| IUPAC Name | [(1S, 2S, 3R, 4S, 7R, 9S, 10S, 12R, 15S)-4, 12-diacetyloxy-15-[(2R, 3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1, 9-dihydroxy-10, 14, 17, 17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03, 10.04, 7]heptadec-13-en-2-yl] benzoate |
| InChI | InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6, 32(51)22-33-46(38, 24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47, 4)5/h7-21, 31-33, 35-38, 40, 51-52, 57H, 22-24H2, 1-6H3, (H, 48, 54)/t31-, 32-, 33+, 35-, 36+, 37+, 38-, 40-, 45+, 46-, 47+/m0/s1 |
| InChIKey | RCINICONZNJXQF-MZXODVADSA-N |
| Canonical SMILES | CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C |
| PubChem CID | 36314 |
| DrugBank Accession Number | - |
| CAS Registry Number | 33069-62-4, 92950-39-5 |
| Molecular Weight(Computed by SwissADME) | 853.91 |
| Hac(Computed by SwissADME) | 62 |
| Volume(Computed by ADMETlab 2.0) | 853.449 |
| Density(Computed by ADMETlab 2.0) | 1 |
| nRing(Computed by ADMETlab 2.0) | 7 |
| MaxRing(Computed by ADMETlab 2.0) | 16 |
| nHet(Computed by ADMETlab 2.0) | 15 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 44 |
| Flexibility(Computed by ADMETlab 2.0) | 0.341 |
| Stero Centers(Computed by ADMETlab 2.0) | 11 |
| LogS(Computed by ADMETlab 2.0) | -3.948 |
| LogD(Computed by ADMETlab 2.0) | 2.277 |
| logP(Computed by ADMETlab 2.0) | 3.114 |
| TPSA(Computed by SwissADME) | 221.29 |
| Hbond Acceptor(Computed by SwissADME) | 14 |
| Hbond Donor(Computed by SwissADME) | 4 |
| Rotatable Bonds(Computed by SwissADME) |
| 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) | -8.91 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 2 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 3 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |