Drug Information

Drug ID:  NPD6222
Drug Name:  Rolapitant
Molecular Formula:  C25H26F6N2O2
Canonical SMILES:  OC1=N[C@]2(CC1)CC[C@@](NC2)(CO[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccccc1
Standard InCHI:  InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)/t16-,22-,23-/m1/s1
Standard InCHIKey:  FIVSJYGQAIEMOC-ZGNKEGEESA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD6222

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7143 NPC24777
Remote Similarity 0.6957 NPC472103
Remote Similarity 0.6909 NPC60538
Remote Similarity 0.6909 NPC207824
Remote Similarity 0.6849 NPC101139
Remote Similarity 0.6826 NPC76213
Remote Similarity 0.6826 NPC277669
Remote Similarity 0.6784 NPC85651
Remote Similarity 0.6766 NPC274026
Remote Similarity 0.6765 NPC29647
Remote Similarity 0.6725 NPC79328
Remote Similarity 0.6711 NPC471315
Remote Similarity 0.6711 NPC471314
Remote Similarity 0.671 NPC40488
Remote Similarity 0.6708 NPC211468
Remote Similarity 0.6708 NPC170170
Remote Similarity 0.6708 NPC219233
Remote Similarity 0.6686 NPC133011
Remote Similarity 0.6686 NPC82285
Remote Similarity 0.6686 NPC59028
Remote Similarity 0.6686 NPC92191
Remote Similarity 0.6667 NPC292758
Remote Similarity 0.6667 NPC65855
Remote Similarity 0.6667 NPC130926
Remote Similarity 0.6667 NPC323123
Remote Similarity 0.6647 NPC477564
Remote Similarity 0.6647 NPC2295
Remote Similarity 0.6625 NPC478140
Remote Similarity 0.6623 NPC326232
Remote Similarity 0.6595 NPC283207
Remote Similarity 0.6591 NPC81247
Remote Similarity 0.6591 NPC195392
Remote Similarity 0.6591 NPC35627
Remote Similarity 0.6591 NPC476573
Remote Similarity 0.6579 NPC273830
Remote Similarity 0.6579 NPC316896
Remote Similarity 0.6571 NPC233650
Remote Similarity 0.6571 NPC316797
Remote Similarity 0.657 NPC170503
Remote Similarity 0.657 NPC203784
Remote Similarity 0.657 NPC126519
Remote Similarity 0.6566 NPC472100
Remote Similarity 0.6566 NPC185838
Remote Similarity 0.6549 NPC226778
Remote Similarity 0.6549 NPC147000
Remote Similarity 0.6549 NPC304761
Remote Similarity 0.6549 NPC150254
Remote Similarity 0.6538 NPC267408
Remote Similarity 0.6534 NPC134858
Remote Similarity 0.6534 NPC209377
Remote Similarity 0.6525 NPC327226
Remote Similarity 0.6519 NPC283999
Remote Similarity 0.6509 NPC473341
Remote Similarity 0.65 NPC64897
Remote Similarity 0.65 NPC90693
Remote Similarity 0.65 NPC211997
Remote Similarity 0.6497 NPC193853
Remote Similarity 0.6497 NPC56887
Remote Similarity 0.6497 NPC223077
Remote Similarity 0.6494 NPC472121
Remote Similarity 0.6488 NPC179825
Remote Similarity 0.6488 NPC191376
Remote Similarity 0.6488 NPC321505
Remote Similarity 0.6485 NPC473922
Remote Similarity 0.6467 NPC476575
Remote Similarity 0.6463 NPC189724
Remote Similarity 0.6463 NPC314682
Remote Similarity 0.6463 NPC83289
Remote Similarity 0.6463 NPC212850
Remote Similarity 0.6461 NPC210140
Remote Similarity 0.6461 NPC150879
Remote Similarity 0.6453 NPC477157
Remote Similarity 0.6453 NPC477156
Remote Similarity 0.6453 NPC315257
Remote Similarity 0.6452 NPC328267
Remote Similarity 0.645 NPC24233
Remote Similarity 0.645 NPC147390
Remote Similarity 0.645 NPC246587
Remote Similarity 0.645 NPC428
Remote Similarity 0.645 NPC476571
Remote Similarity 0.645 NPC135538
Remote Similarity 0.6444 NPC108434
Remote Similarity 0.6444 NPC134586
Remote Similarity 0.6444 NPC475215
Remote Similarity 0.6442 NPC253429
Remote Similarity 0.6441 NPC121275
Remote Similarity 0.6441 NPC284183
Remote Similarity 0.6441 NPC4138
Remote Similarity 0.6438 NPC307123
Remote Similarity 0.6438 NPC208757
Remote Similarity 0.6438 NPC97870
Remote Similarity 0.6438 NPC247018
Remote Similarity 0.6424 NPC328750
Remote Similarity 0.6424 NPC213206
Remote Similarity 0.6424 NPC188163
Remote Similarity 0.6424 NPC470925
Remote Similarity 0.6424 NPC474915
Remote Similarity 0.6416 NPC187022
Remote Similarity 0.6416 NPC80129
Remote Similarity 0.641 NPC474479
Remote Similarity 0.641 NPC325013
Remote Similarity 0.6409 NPC66341
Remote Similarity 0.6409 NPC477020
Remote Similarity 0.6409 NPC192135
Remote Similarity 0.6407 NPC247298
Remote Similarity 0.6407 NPC294249
Remote Similarity 0.6405 NPC160120
Remote Similarity 0.6405 NPC53596
Remote Similarity 0.6405 NPC17388
Remote Similarity 0.6405 NPC289330
Remote Similarity 0.6405 NPC471308
Remote Similarity 0.6404 NPC304659
Remote Similarity 0.6404 NPC86144
Remote Similarity 0.6402 NPC243162
Remote Similarity 0.6402 NPC117717
Remote Similarity 0.6402 NPC476565
Remote Similarity 0.64 NPC7393
Remote Similarity 0.6395 NPC148898
Remote Similarity 0.6392 NPC469666
Remote Similarity 0.6391 NPC476151
Remote Similarity 0.6389 NPC211551
Remote Similarity 0.6389 NPC26240
Remote Similarity 0.6389 NPC69712
Remote Similarity 0.6389 NPC476227
Remote Similarity 0.6389 NPC477562
Remote Similarity 0.6389 NPC152212
Remote Similarity 0.6384 NPC475393
Remote Similarity 0.638 NPC77992
Remote Similarity 0.6379 NPC160931
Remote Similarity 0.6379 NPC471527
Remote Similarity 0.6379 NPC235460
Remote Similarity 0.6379 NPC37205
Remote Similarity 0.6375 NPC246079
Remote Similarity 0.6364 NPC71684
Remote Similarity 0.6352 NPC471321
Remote Similarity 0.6352 NPC471306
Remote Similarity 0.6349 NPC259350
Remote Similarity 0.6349 NPC223236
Remote Similarity 0.6346 NPC217277
Remote Similarity 0.6346 NPC307020
Remote Similarity 0.6343 NPC475326
Remote Similarity 0.6341 NPC214988
Remote Similarity 0.6339 NPC476577
Remote Similarity 0.6339 NPC173416
Remote Similarity 0.6339 NPC148709
Remote Similarity 0.6337 NPC476568
Remote Similarity 0.6335 NPC302171
Remote Similarity 0.6335 NPC300020
Remote Similarity 0.6335 NPC33338
Remote Similarity 0.6333 NPC306804
Remote Similarity 0.6333 NPC66573
Remote Similarity 0.6333 NPC273755
Remote Similarity 0.6331 NPC245974
Remote Similarity 0.6328 NPC254700
Remote Similarity 0.6325 NPC204546
Remote Similarity 0.6316 NPC477565
Remote Similarity 0.6316 NPC103379
Remote Similarity 0.6316 NPC137096
Remote Similarity 0.6313 NPC46009
Remote Similarity 0.631 NPC44649
Remote Similarity 0.631 NPC116519
Remote Similarity 0.6307 NPC216816
Remote Similarity 0.6306 NPC4974
Remote Similarity 0.6303 NPC239770
Remote Similarity 0.6298 NPC109925
Remote Similarity 0.6296 NPC184437
Remote Similarity 0.6296 NPC160692
Remote Similarity 0.6296 NPC132847
Remote Similarity 0.6296 NPC267237
Remote Similarity 0.6294 NPC7817
Remote Similarity 0.6294 NPC475168
Remote Similarity 0.6292 NPC294516
Remote Similarity 0.6292 NPC278887
Remote Similarity 0.6292 NPC107938
Remote Similarity 0.6292 NPC189470
Remote Similarity 0.629 NPC275132
Remote Similarity 0.6286 NPC147091
Remote Similarity 0.6284 NPC477558
Remote Similarity 0.6279 NPC192768
Remote Similarity 0.6279 NPC151895
Remote Similarity 0.6279 NPC220858
Remote Similarity 0.6279 NPC97221
Remote Similarity 0.6279 NPC88249
Remote Similarity 0.6271 NPC27410
Remote Similarity 0.6271 NPC166014
Remote Similarity 0.627 NPC474507
Remote Similarity 0.627 NPC126284
Remote Similarity 0.6267 NPC474544
Remote Similarity 0.6267 NPC1986
Remote Similarity 0.6266 NPC318965
Remote Similarity 0.6266 NPC278097
Remote Similarity 0.6265 NPC168861
Remote Similarity 0.6264 NPC50016
Remote Similarity 0.6264 NPC233926
Remote Similarity 0.6263 NPC475754
Remote Similarity 0.6257 NPC135772
Remote Similarity 0.6257 NPC475959
Remote Similarity 0.6257 NPC156576
Remote Similarity 0.6257 NPC39103
Remote Similarity 0.6257 NPC2770

Drug Structure

External Identifiers

TTD   DNCL002778
DrugBank   DB09291
ChEMBL   CHEMBL3707331
IUPHAR/BPS   5749
PharmaGKB  
KEGG Drug   D10742
PubChem CID   10311306
ChEBI   90908
CAS Number  552292-08-7

Drug Properties

Molecular Weight  500.19
ALogP  1.796
MLogP  3.11
XLogP  7.728
HDA  4
HBD  2
Rotatable Bonds  15
TPSA  53.85
RO5 Violation  1