NPASS drugs

Drug Information

Drug ID:	NPD1138
Drug Name:	Fospropofol
Molecular Formula:	C13H21O5P
Canonical SMILES:	CC(c1cccc(c1OCOP(=O)(O)O)C(C)C)C
Standard InCHI:	InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)
Standard InCHIKey:	QVNNONOFASOXQV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1138

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.

Range	Similarity Score Range
0-0.1	201
0.1-0.2	1198
0.2-0.3	2967
0.3-0.4	9924
0.4-0.5	3683
0.5-0.6	8032
0.6-0.7	4544
0.7-0.8	339
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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	0.8091	NPC12870
Intermediate Similarity	0.8091	NPC24327
Intermediate Similarity	0.7931	NPC199462
Intermediate Similarity	0.7913	NPC473809
Intermediate Similarity	0.7876	NPC30416
Intermediate Similarity	0.7863	NPC141003
Intermediate Similarity	0.7863	NPC35344
Intermediate Similarity	0.7778	NPC98372
Intermediate Similarity	0.7757	NPC321956
Intermediate Similarity	0.7727	NPC470161
Intermediate Similarity	0.7692	NPC470723
Intermediate Similarity	0.7692	NPC275627
Intermediate Similarity	0.7679	NPC300166
Intermediate Similarity	0.7664	NPC71853
Intermediate Similarity	0.7658	NPC100870
Intermediate Similarity	0.7652	NPC233320
Intermediate Similarity	0.7632	NPC227255
Intermediate Similarity	0.7627	NPC280760
Intermediate Similarity	0.7586	NPC201959
Intermediate Similarity	0.7583	NPC283169
Intermediate Similarity	0.757	NPC177844
Intermediate Similarity	0.757	NPC99886
Intermediate Similarity	0.757	NPC8002
Intermediate Similarity	0.757	NPC259134
Intermediate Similarity	0.7568	NPC95755
Intermediate Similarity	0.7565	NPC326801
Intermediate Similarity	0.7565	NPC113457
Intermediate Similarity	0.7561	NPC344161
Intermediate Similarity	0.7544	NPC108875
Intermediate Similarity	0.7544	NPC38079
Intermediate Similarity	0.7522	NPC84325
Intermediate Similarity	0.7521	NPC474272
Intermediate Similarity	0.7521	NPC312105
Intermediate Similarity	0.7478	NPC473855
Intermediate Similarity	0.7478	NPC470393
Intermediate Similarity	0.7459	NPC183154
Intermediate Similarity	0.7459	NPC263754
Intermediate Similarity	0.7459	NPC25648
Intermediate Similarity	0.7455	NPC289769
Intermediate Similarity	0.7455	NPC471581
Intermediate Similarity	0.744	NPC301641
Intermediate Similarity	0.744	NPC80241
Intermediate Similarity	0.744	NPC251259
Intermediate Similarity	0.7436	NPC75440
Intermediate Similarity	0.7417	NPC165106
Intermediate Similarity	0.7417	NPC109241
Intermediate Similarity	0.7411	NPC77492
Intermediate Similarity	0.7398	NPC63010
Intermediate Similarity	0.7398	NPC131118
Intermediate Similarity	0.7387	NPC8392
Intermediate Similarity	0.7381	NPC152946
Intermediate Similarity	0.7381	NPC150026
Intermediate Similarity	0.7373	NPC75272
Intermediate Similarity	0.7373	NPC471954
Intermediate Similarity	0.7368	NPC51633
Intermediate Similarity	0.736	NPC129176
Intermediate Similarity	0.736	NPC322569
Intermediate Similarity	0.736	NPC131868
Intermediate Similarity	0.7355	NPC161696
Intermediate Similarity	0.735	NPC194034
Intermediate Similarity	0.7345	NPC128723
Intermediate Similarity	0.7344	NPC17348
Intermediate Similarity	0.7339	NPC38181
Intermediate Similarity	0.7339	NPC20230
Intermediate Similarity	0.7328	NPC325003
Intermediate Similarity	0.7323	NPC249788
Intermediate Similarity	0.7317	NPC238176
Intermediate Similarity	0.7317	NPC187993
Intermediate Similarity	0.7311	NPC31279
Intermediate Similarity	0.7308	NPC223912
Intermediate Similarity	0.7304	NPC305205
Intermediate Similarity	0.7304	NPC298224
Intermediate Similarity	0.7304	NPC192596
Intermediate Similarity	0.7302	NPC476633
Intermediate Similarity	0.7295	NPC808
Intermediate Similarity	0.7295	NPC473718
Intermediate Similarity	0.7295	NPC475815
Intermediate Similarity	0.7295	NPC47194
Intermediate Similarity	0.7295	NPC473264
Intermediate Similarity	0.7288	NPC241549
Intermediate Similarity	0.7287	NPC274356
Intermediate Similarity	0.728	NPC474131
Intermediate Similarity	0.7273	NPC90903
Intermediate Similarity	0.7265	NPC1065
Intermediate Similarity	0.7265	NPC326447
Intermediate Similarity	0.7258	NPC329980
Intermediate Similarity	0.7258	NPC474040
Intermediate Similarity	0.7257	NPC175298
Intermediate Similarity	0.7252	NPC25729
Intermediate Similarity	0.7252	NPC474494
Intermediate Similarity	0.725	NPC195873
Intermediate Similarity	0.7244	NPC476332
Intermediate Similarity	0.7244	NPC188997
Intermediate Similarity	0.7244	NPC473464
Intermediate Similarity	0.7241	NPC283546
Intermediate Similarity	0.7241	NPC241224
Intermediate Similarity	0.7241	NPC292792
Intermediate Similarity	0.7241	NPC38209
Intermediate Similarity	0.7241	NPC109637
Intermediate Similarity	0.7241	NPC2518
Intermediate Similarity	0.7239	NPC170779
Intermediate Similarity	0.7239	NPC90083
Intermediate Similarity	0.7236	NPC54507
Intermediate Similarity	0.7236	NPC81067
Intermediate Similarity	0.7236	NPC69539
Intermediate Similarity	0.7236	NPC85292
Intermediate Similarity	0.7236	NPC229147
Intermediate Similarity	0.7236	NPC9341
Intermediate Similarity	0.7236	NPC150624
Intermediate Similarity	0.7232	NPC144682
Intermediate Similarity	0.7231	NPC177167
Intermediate Similarity	0.7227	NPC234639
Intermediate Similarity	0.7227	NPC127326
Intermediate Similarity	0.7222	NPC100108
Intermediate Similarity	0.7222	NPC277798
Intermediate Similarity	0.7222	NPC212559
Intermediate Similarity	0.7217	NPC307425
Intermediate Similarity	0.7217	NPC51015
Intermediate Similarity	0.7213	NPC470837
Intermediate Similarity	0.7209	NPC81641
Intermediate Similarity	0.7209	NPC4286
Intermediate Similarity	0.7209	NPC76119
Intermediate Similarity	0.7203	NPC186469
Intermediate Similarity	0.7203	NPC251306
Intermediate Similarity	0.72	NPC51341
Intermediate Similarity	0.72	NPC32152
Intermediate Similarity	0.72	NPC98748
Intermediate Similarity	0.7197	NPC473048
Intermediate Similarity	0.7193	NPC471576
Intermediate Similarity	0.7193	NPC252821
Intermediate Similarity	0.7193	NPC122005
Intermediate Similarity	0.719	NPC228452
Intermediate Similarity	0.7188	NPC472518
Intermediate Similarity	0.7188	NPC261992
Intermediate Similarity	0.7179	NPC238115
Intermediate Similarity	0.7179	NPC475269
Intermediate Similarity	0.7179	NPC288760
Intermediate Similarity	0.7177	NPC33270
Intermediate Similarity	0.7177	NPC50521
Intermediate Similarity	0.7177	NPC69261
Intermediate Similarity	0.7177	NPC244816
Intermediate Similarity	0.7177	NPC221549
Intermediate Similarity	0.7176	NPC53986
Intermediate Similarity	0.7176	NPC38664
Intermediate Similarity	0.7167	NPC231251
Intermediate Similarity	0.7167	NPC137685
Intermediate Similarity	0.7167	NPC168657
Intermediate Similarity	0.7167	NPC2682
Intermediate Similarity	0.7167	NPC475852
Intermediate Similarity	0.7167	NPC25067
Intermediate Similarity	0.7167	NPC88868
Intermediate Similarity	0.7167	NPC303521
Intermediate Similarity	0.7165	NPC48623
Intermediate Similarity	0.7165	NPC475839
Intermediate Similarity	0.7165	NPC226712
Intermediate Similarity	0.7165	NPC168707
Intermediate Similarity	0.7155	NPC179686
Intermediate Similarity	0.7154	NPC213711
Intermediate Similarity	0.7154	NPC185541
Intermediate Similarity	0.7154	NPC464
Intermediate Similarity	0.7154	NPC40352
Intermediate Similarity	0.7143	NPC291837
Intermediate Similarity	0.7143	NPC103916
Intermediate Similarity	0.7143	NPC56214
Intermediate Similarity	0.7143	NPC152415
Intermediate Similarity	0.7143	NPC242885
Intermediate Similarity	0.7143	NPC232295
Intermediate Similarity	0.7143	NPC117780
Intermediate Similarity	0.7143	NPC95614
Intermediate Similarity	0.7143	NPC227217
Intermediate Similarity	0.7143	NPC165133
Intermediate Similarity	0.7143	NPC232316
Intermediate Similarity	0.7143	NPC470092
Intermediate Similarity	0.7132	NPC73413
Intermediate Similarity	0.7132	NPC201667
Intermediate Similarity	0.7132	NPC474237
Intermediate Similarity	0.7132	NPC89630
Intermediate Similarity	0.7132	NPC27671
Intermediate Similarity	0.7132	NPC75432
Intermediate Similarity	0.713	NPC72729
Intermediate Similarity	0.713	NPC13755
Intermediate Similarity	0.713	NPC107101
Intermediate Similarity	0.713	NPC225506
Intermediate Similarity	0.7121	NPC93962
Intermediate Similarity	0.712	NPC190514
Intermediate Similarity	0.712	NPC283616
Intermediate Similarity	0.7119	NPC176971
Intermediate Similarity	0.7117	NPC306074
Intermediate Similarity	0.7117	NPC204210
Intermediate Similarity	0.7109	NPC96286
Intermediate Similarity	0.7109	NPC248429
Intermediate Similarity	0.7109	NPC49441
Intermediate Similarity	0.7109	NPC46586
Intermediate Similarity	0.7109	NPC204535
Intermediate Similarity	0.7109	NPC476142
Intermediate Similarity	0.7109	NPC302211
Intermediate Similarity	0.7107	NPC166837
Intermediate Similarity	0.7105	NPC6597
Intermediate Similarity	0.7105	NPC79241
Intermediate Similarity	0.7099	NPC100129

Drug Structure

NPD1138 OpenBabel08201723592D 21 21 0 0 0 0 0 0 0 0999 V2000 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 18 19 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB06716
ChEMBL	CHEMBL1201766
IUPHAR/BPS	7475
PharmaGKB	PA165958389
KEGG Drug	D04257
PubChem CID
ChEBI	135193
CAS Number	258516-89-1

Drug Properties

Molecular Weight	288.11
ALogP	0.6011
MLogP	2.23
XLogP	3.14
HDA	4
HBD	2
Rotatable Bonds	12
TPSA	85.8
RO5 Violation	0