Drug Information

Drug ID:  NPD845
Drug Name:  Propofol
Molecular Formula:  C12H18O
Canonical SMILES:  CC(c1cccc(c1O)C(C)C)C
Standard InCHI:  InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
Standard InCHIKey:  OLBCVFGFOZPWHH-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD845

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
High Similarity 0.9663 NPC289769
High Similarity 0.956 NPC77492
High Similarity 0.9556 NPC8392
High Similarity 0.9341 NPC144682
High Similarity 0.9255 NPC51015
High Similarity 0.9247 NPC122005
High Similarity 0.9247 NPC252821
High Similarity 0.9231 NPC152415
High Similarity 0.9222 NPC204210
High Similarity 0.9222 NPC306074
High Similarity 0.9213 NPC70436
High Similarity 0.9205 NPC407
High Similarity 0.9205 NPC307235
High Similarity 0.9149 NPC225506
High Similarity 0.914 NPC6597
High Similarity 0.914 NPC79241
High Similarity 0.9091 NPC155393
High Similarity 0.9043 NPC128723
High Similarity 0.9032 NPC312132
High Similarity 0.9032 NPC259512
High Similarity 0.9011 NPC304541
High Similarity 0.9 NPC242240
High Similarity 0.9 NPC123273
High Similarity 0.9 NPC318325
High Similarity 0.9 NPC258219
High Similarity 0.8977 NPC286904
High Similarity 0.8947 NPC72729
High Similarity 0.8925 NPC222146
High Similarity 0.8913 NPC271440
High Similarity 0.8889 NPC25493
High Similarity 0.8889 NPC113460
High Similarity 0.8878 NPC271274
High Similarity 0.8842 NPC33675
High Similarity 0.8842 NPC299762
High Similarity 0.8817 NPC245187
High Similarity 0.8817 NPC316301
High Similarity 0.8817 NPC27323
High Similarity 0.8791 NPC177420
High Similarity 0.8791 NPC280347
High Similarity 0.8788 NPC228737
High Similarity 0.8778 NPC23167
High Similarity 0.8776 NPC117115
High Similarity 0.8776 NPC138942
High Similarity 0.8763 NPC269212
High Similarity 0.8763 NPC108497
High Similarity 0.8763 NPC168829
High Similarity 0.871 NPC55903
High Similarity 0.871 NPC162314
High Similarity 0.871 NPC210497
High Similarity 0.871 NPC306884
High Similarity 0.871 NPC147284
High Similarity 0.871 NPC94139
High Similarity 0.871 NPC3358
High Similarity 0.8696 NPC55561
High Similarity 0.8696 NPC192
High Similarity 0.8687 NPC21594
High Similarity 0.8681 NPC27974
High Similarity 0.8681 NPC19680
High Similarity 0.8673 NPC288411
High Similarity 0.8673 NPC475225
High Similarity 0.8673 NPC238696
High Similarity 0.8667 NPC197783
High Similarity 0.866 NPC252105
High Similarity 0.8632 NPC473388
High Similarity 0.8617 NPC128062
High Similarity 0.8614 NPC58865
High Similarity 0.8602 NPC231150
High Similarity 0.8602 NPC155908
High Similarity 0.86 NPC151477
High Similarity 0.8586 NPC99557
High Similarity 0.8586 NPC219286
High Similarity 0.8586 NPC243677
High Similarity 0.8586 NPC303141
High Similarity 0.8571 NPC471228
High Similarity 0.8571 NPC235762
High Similarity 0.8571 NPC184169
High Similarity 0.8557 NPC248396
High Similarity 0.8557 NPC129373
High Similarity 0.8557 NPC211885
High Similarity 0.8557 NPC48730
High Similarity 0.8556 NPC248817
High Similarity 0.8556 NPC175313
High Similarity 0.8542 NPC152097
High Similarity 0.8542 NPC225464
High Similarity 0.8529 NPC296683
High Similarity 0.8529 NPC13482
High Similarity 0.8526 NPC26244
High Similarity 0.8515 NPC470039
High Similarity 0.85 NPC469913
Intermediate Similarity 0.8485 NPC475580
Intermediate Similarity 0.8485 NPC272029
Intermediate Similarity 0.8469 NPC12221
Intermediate Similarity 0.8454 NPC260775
Intermediate Similarity 0.8454 NPC92730
Intermediate Similarity 0.8444 NPC124436
Intermediate Similarity 0.8444 NPC265146
Intermediate Similarity 0.8438 NPC216520
Intermediate Similarity 0.8438 NPC82664
Intermediate Similarity 0.8438 NPC292730
Intermediate Similarity 0.8438 NPC132271
Intermediate Similarity 0.8421 NPC76938
Intermediate Similarity 0.8421 NPC151715
Intermediate Similarity 0.8416 NPC66834
Intermediate Similarity 0.8416 NPC320439
Intermediate Similarity 0.8409 NPC133050
Intermediate Similarity 0.8404 NPC45040
Intermediate Similarity 0.84 NPC47284
Intermediate Similarity 0.8387 NPC98772
Intermediate Similarity 0.8384 NPC470202
Intermediate Similarity 0.8367 NPC12931
Intermediate Similarity 0.8367 NPC70677
Intermediate Similarity 0.8367 NPC174911
Intermediate Similarity 0.8367 NPC130756
Intermediate Similarity 0.8365 NPC250323
Intermediate Similarity 0.8365 NPC228425
Intermediate Similarity 0.8352 NPC150837
Intermediate Similarity 0.8351 NPC474073
Intermediate Similarity 0.8351 NPC156313
Intermediate Similarity 0.8351 NPC475078
Intermediate Similarity 0.835 NPC132720
Intermediate Similarity 0.835 NPC141782
Intermediate Similarity 0.8333 NPC61885
Intermediate Similarity 0.8333 NPC262365
Intermediate Similarity 0.8333 NPC63698
Intermediate Similarity 0.8333 NPC32714
Intermediate Similarity 0.8333 NPC64586
Intermediate Similarity 0.8317 NPC53740
Intermediate Similarity 0.8317 NPC310456
Intermediate Similarity 0.8317 NPC54765
Intermediate Similarity 0.8316 NPC325292
Intermediate Similarity 0.8316 NPC29373
Intermediate Similarity 0.8316 NPC138117
Intermediate Similarity 0.8298 NPC47950
Intermediate Similarity 0.8298 NPC300017
Intermediate Similarity 0.8286 NPC715
Intermediate Similarity 0.8283 NPC477685
Intermediate Similarity 0.8269 NPC151537
Intermediate Similarity 0.8269 NPC176279
Intermediate Similarity 0.8269 NPC77772
Intermediate Similarity 0.8269 NPC470770
Intermediate Similarity 0.8269 NPC469912
Intermediate Similarity 0.8269 NPC95716
Intermediate Similarity 0.8269 NPC260323
Intermediate Similarity 0.8269 NPC266937
Intermediate Similarity 0.8265 NPC80027
Intermediate Similarity 0.8252 NPC75272
Intermediate Similarity 0.8252 NPC471954
Intermediate Similarity 0.8242 NPC474354
Intermediate Similarity 0.8211 NPC270547
Intermediate Similarity 0.8208 NPC195922
Intermediate Similarity 0.819 NPC177962
Intermediate Similarity 0.819 NPC46940
Intermediate Similarity 0.819 NPC62867
Intermediate Similarity 0.819 NPC302371
Intermediate Similarity 0.819 NPC471179
Intermediate Similarity 0.8173 NPC44732
Intermediate Similarity 0.8155 NPC11554
Intermediate Similarity 0.8155 NPC68260
Intermediate Similarity 0.8155 NPC95344
Intermediate Similarity 0.8155 NPC306295
Intermediate Similarity 0.8155 NPC279887
Intermediate Similarity 0.8152 NPC474211
Intermediate Similarity 0.8144 NPC246679
Intermediate Similarity 0.8144 NPC313650
Intermediate Similarity 0.8144 NPC274678
Intermediate Similarity 0.8137 NPC248904
Intermediate Similarity 0.8137 NPC155072
Intermediate Similarity 0.8132 NPC304538
Intermediate Similarity 0.8132 NPC168855
Intermediate Similarity 0.8131 NPC469719
Intermediate Similarity 0.8119 NPC119860
Intermediate Similarity 0.8119 NPC323810
Intermediate Similarity 0.8119 NPC244513
Intermediate Similarity 0.8119 NPC227458
Intermediate Similarity 0.8119 NPC218879
Intermediate Similarity 0.8113 NPC35344
Intermediate Similarity 0.8113 NPC141003
Intermediate Similarity 0.81 NPC80800
Intermediate Similarity 0.8095 NPC308689
Intermediate Similarity 0.8095 NPC224527
Intermediate Similarity 0.8095 NPC4493
Intermediate Similarity 0.8095 NPC165770
Intermediate Similarity 0.8095 NPC225679
Intermediate Similarity 0.8095 NPC54373
Intermediate Similarity 0.8095 NPC476632
Intermediate Similarity 0.8085 NPC104216
Intermediate Similarity 0.8081 NPC51333
Intermediate Similarity 0.8081 NPC132078
Intermediate Similarity 0.8081 NPC216468
Intermediate Similarity 0.8081 NPC78119
Intermediate Similarity 0.8077 NPC26013
Intermediate Similarity 0.8077 NPC314187
Intermediate Similarity 0.8077 NPC186385
Intermediate Similarity 0.8077 NPC299568
Intermediate Similarity 0.8077 NPC282855
Intermediate Similarity 0.8061 NPC202986
Intermediate Similarity 0.8061 NPC283711
Intermediate Similarity 0.8058 NPC204901
Intermediate Similarity 0.8058 NPC232523
Intermediate Similarity 0.8058 NPC158253

Drug Structure

External Identifiers

TTD   DAP000662
DrugBank   DB00818
ChEMBL   CHEMBL526
IUPHAR/BPS   5464
PharmaGKB   PA451141
KEGG Drug   D00549
PubChem CID   4943
ChEBI   44915
CAS Number  2078-54-8

Drug Properties

Molecular Weight  178.14
ALogP  0.6855
MLogP  2.67
XLogP  4.422
HDA  0
HBD  1
Rotatable Bonds  7
TPSA  20.23
RO5 Violation  0