Descriptors (DES) and chemical fragmentation codes (CFC) closely correlated with the inhibition of ABCG2-mediated MTX transport In the cases of OH and RS4, one descriptor (DES) represents multiple chemical fragmentation codes (CFC).
DES | CFC | Definition |
|---|---|---|
| H121 | H121 | One amine bonded to heterocyclic C |
| D023 | D023 | Substituents on a carbocyclic ring of a fused-ring heterocyclic system |
| Two C atoms of a fused carbocyclic ring bear substituents | ||
| M240 | M240 | Chain bonded to ring C |
| OH | H401 | One -OH group |
| H402 | Two -OH groups | |
| H403 | Three -OH groups | |
| H404 | Four -OH groups | |
| H405 | Five or more -OH groups | |
| M531 | M531 | One carbocyclic system with at least one aromatic ring |
| J2 | J2 | Absence of ester (thioester) |
| H481 | H481 | One -OH group bonded to aliphatic C |
| RS4 | D240 | Three or more ring systems with O as the sole heteroatom |
| D420 | Three or more ring systems with one S atom as the sole heteroatom | |
| D430 | Three or more ring systems with two or more S atoms as the sole heteroatoms | |
| D510 | Three or more rings with O and S as the sole ring heteroatoms | |
| E300 | Moephinan | |
| E310 | Four-ring systems with one N atom as the sole heteroatom | |
| E320 | Ergoline | |
| E330 | Four-ring systems with 2 or more N atoms as the sole heteroatoms | |
| E540 | Four-ring systems consisting solely of O, N, and C | |
| E870 | Four-ring systems consisting solely of S, N, and C | |
| E920 | Four or more rings with O, S, and N as heteroatoms | |
| G400 | Four-ring system (at least one aromatic ring) with at lest one 3-, 4-, or 5-membered ring | |
| G410 | Chrysene | |
| G420 | Naphthacene | |
| G430 | Other 6:6:6:6 systems | |
| G440 | Other four-ring carboxylic systems | |
| G800 | Four 6-membered alicyclic ring systems | |
| G810 | Other four 6-membered alicyclic ring systems except for G800 | |
|
|
| Steroids are not involved in G810 |