NPASS drugs

Drug Information

Drug ID:	NPD5993
Drug Name:	Carfentanil
Molecular Formula:	C24H30N2O3
Canonical SMILES:	CCC(=O)N(C1(CCN(CC1)CCc1ccccc1)C(=O)OC)c1ccccc1
Standard InCHI:	InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
Standard InCHIKey:	YDSDEBIZUNNPOB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD5993

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	117
0.1-0.2	1090
0.2-0.3	7964
0.3-0.4	13937
0.4-0.5	5253
0.5-0.6	2173
0.6-0.7	344
0.7-0.8	12
0.8-0.85	0
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	0.775	NPC291610
Intermediate Similarity	0.7239	NPC316582
Intermediate Similarity	0.7143	NPC473418
Intermediate Similarity	0.7123	NPC470301
Intermediate Similarity	0.709	NPC228515
Intermediate Similarity	0.7086	NPC473329
Intermediate Similarity	0.7059	NPC314192
Intermediate Similarity	0.7051	NPC225319
Intermediate Similarity	0.7039	NPC243756
Intermediate Similarity	0.7037	NPC226143
Intermediate Similarity	0.7007	NPC22082
Intermediate Similarity	0.7007	NPC186284
Remote Similarity	0.6986	NPC469560
Remote Similarity	0.6966	NPC471123
Remote Similarity	0.6939	NPC130251
Remote Similarity	0.6934	NPC257490
Remote Similarity	0.6929	NPC322433
Remote Similarity	0.6929	NPC136453
Remote Similarity	0.6928	NPC66936
Remote Similarity	0.6918	NPC287358
Remote Similarity	0.6914	NPC285622
Remote Similarity	0.6879	NPC239990
Remote Similarity	0.6879	NPC105114
Remote Similarity	0.6879	NPC152850
Remote Similarity	0.6879	NPC89923
Remote Similarity	0.6879	NPC71933
Remote Similarity	0.6875	NPC472114
Remote Similarity	0.6875	NPC472115
Remote Similarity	0.6859	NPC29285
Remote Similarity	0.6835	NPC201424
Remote Similarity	0.6818	NPC154602
Remote Similarity	0.6815	NPC113946
Remote Similarity	0.681	NPC177261
Remote Similarity	0.6792	NPC99632
Remote Similarity	0.6792	NPC282339
Remote Similarity	0.6788	NPC291962
Remote Similarity	0.6788	NPC177684
Remote Similarity	0.6781	NPC300299
Remote Similarity	0.6774	NPC122106
Remote Similarity	0.6746	NPC75496
Remote Similarity	0.6744	NPC476198
Remote Similarity	0.6739	NPC258531
Remote Similarity	0.6739	NPC112373
Remote Similarity	0.6739	NPC161956
Remote Similarity	0.6738	NPC470343
Remote Similarity	0.6738	NPC472244
Remote Similarity	0.6736	NPC157311
Remote Similarity	0.6731	NPC478076
Remote Similarity	0.6715	NPC220698
Remote Similarity	0.6712	NPC313352
Remote Similarity	0.6709	NPC61013
Remote Similarity	0.6709	NPC104345
Remote Similarity	0.669	NPC44805
Remote Similarity	0.669	NPC8761
Remote Similarity	0.669	NPC250476
Remote Similarity	0.6687	NPC472101
Remote Similarity	0.6687	NPC472120
Remote Similarity	0.6667	NPC301760
Remote Similarity	0.6667	NPC187231
Remote Similarity	0.6667	NPC322598
Remote Similarity	0.6667	NPC478039
Remote Similarity	0.6667	NPC192533
Remote Similarity	0.6667	NPC193410
Remote Similarity	0.6667	NPC276085
Remote Similarity	0.6647	NPC321211
Remote Similarity	0.6647	NPC475094
Remote Similarity	0.6646	NPC36836
Remote Similarity	0.6646	NPC469536
Remote Similarity	0.6646	NPC63370
Remote Similarity	0.6642	NPC313449
Remote Similarity	0.6641	NPC20322
Remote Similarity	0.6625	NPC248117
Remote Similarity	0.6623	NPC254798
Remote Similarity	0.6622	NPC325599
Remote Similarity	0.6621	NPC231382
Remote Similarity	0.6605	NPC472106
Remote Similarity	0.6604	NPC222029
Remote Similarity	0.66	NPC207554
Remote Similarity	0.66	NPC315051
Remote Similarity	0.6593	NPC57051
Remote Similarity	0.6593	NPC187036
Remote Similarity	0.6587	NPC14849
Remote Similarity	0.6587	NPC28848
Remote Similarity	0.6587	NPC14325
Remote Similarity	0.6584	NPC472117
Remote Similarity	0.6584	NPC176983
Remote Similarity	0.6579	NPC469537
Remote Similarity	0.6579	NPC308197
Remote Similarity	0.6571	NPC475915
Remote Similarity	0.6564	NPC279527
Remote Similarity	0.6564	NPC214960
Remote Similarity	0.6562	NPC471122
Remote Similarity	0.6561	NPC285381
Remote Similarity	0.6561	NPC117032
Remote Similarity	0.655	NPC322621
Remote Similarity	0.6548	NPC131450
Remote Similarity	0.6548	NPC147298
Remote Similarity	0.6548	NPC182057
Remote Similarity	0.6543	NPC113056
Remote Similarity	0.6543	NPC138293
Remote Similarity	0.6536	NPC314186
Remote Similarity	0.6533	NPC83214
Remote Similarity	0.6529	NPC143533
Remote Similarity	0.6525	NPC268534
Remote Similarity	0.6522	NPC472102
Remote Similarity	0.6522	NPC192209
Remote Similarity	0.6522	NPC309531
Remote Similarity	0.6503	NPC471124
Remote Similarity	0.65	NPC123241
Remote Similarity	0.6496	NPC288232
Remote Similarity	0.6494	NPC473298
Remote Similarity	0.6486	NPC316104
Remote Similarity	0.6486	NPC162417
Remote Similarity	0.6483	NPC209389
Remote Similarity	0.6479	NPC254698
Remote Similarity	0.6474	NPC109787
Remote Similarity	0.6474	NPC477974
Remote Similarity	0.6471	NPC296163
Remote Similarity	0.6467	NPC328611
Remote Similarity	0.6467	NPC248862
Remote Similarity	0.6466	NPC302790
Remote Similarity	0.6463	NPC53044
Remote Similarity	0.6463	NPC182131
Remote Similarity	0.646	NPC36495
Remote Similarity	0.6458	NPC252794
Remote Similarity	0.6452	NPC470926
Remote Similarity	0.6449	NPC470544
Remote Similarity	0.6447	NPC471574
Remote Similarity	0.6442	NPC328270
Remote Similarity	0.6438	NPC314431
Remote Similarity	0.6438	NPC194562
Remote Similarity	0.6434	NPC326792
Remote Similarity	0.6433	NPC159963
Remote Similarity	0.6424	NPC223595
Remote Similarity	0.6424	NPC239762
Remote Similarity	0.6424	NPC163392
Remote Similarity	0.6424	NPC167724
Remote Similarity	0.6424	NPC224970
Remote Similarity	0.6424	NPC319645
Remote Similarity	0.642	NPC474058
Remote Similarity	0.6418	NPC158854
Remote Similarity	0.6414	NPC476950
Remote Similarity	0.6412	NPC475685
Remote Similarity	0.641	NPC212799
Remote Similarity	0.6408	NPC39818
Remote Similarity	0.6407	NPC96901
Remote Similarity	0.6407	NPC477976
Remote Similarity	0.6403	NPC470545
Remote Similarity	0.6386	NPC472118
Remote Similarity	0.6383	NPC179605
Remote Similarity	0.6383	NPC279385
Remote Similarity	0.638	NPC286871
Remote Similarity	0.638	NPC293458
Remote Similarity	0.6379	NPC181928
Remote Similarity	0.6375	NPC473297
Remote Similarity	0.637	NPC150863
Remote Similarity	0.6369	NPC470548
Remote Similarity	0.6369	NPC242000
Remote Similarity	0.6358	NPC259626
Remote Similarity	0.6357	NPC470546
Remote Similarity	0.6348	NPC221687
Remote Similarity	0.6347	NPC318183
Remote Similarity	0.6341	NPC189116
Remote Similarity	0.634	NPC43477
Remote Similarity	0.6338	NPC71684
Remote Similarity	0.6338	NPC103292
Remote Similarity	0.6327	NPC280807
Remote Similarity	0.6327	NPC473417
Remote Similarity	0.6327	NPC472245
Remote Similarity	0.6325	NPC475248
Remote Similarity	0.6325	NPC63047
Remote Similarity	0.6323	NPC136002
Remote Similarity	0.6322	NPC311858
Remote Similarity	0.6319	NPC143457
Remote Similarity	0.6319	NPC68650
Remote Similarity	0.6316	NPC469896
Remote Similarity	0.6316	NPC11149
Remote Similarity	0.6316	NPC65408
Remote Similarity	0.631	NPC214626
Remote Similarity	0.631	NPC139085
Remote Similarity	0.631	NPC251212
Remote Similarity	0.631	NPC473743
Remote Similarity	0.631	NPC242269
Remote Similarity	0.631	NPC476425
Remote Similarity	0.6303	NPC477975
Remote Similarity	0.6301	NPC470003
Remote Similarity	0.6301	NPC478079
Remote Similarity	0.6301	NPC2933
Remote Similarity	0.6291	NPC267508
Remote Similarity	0.6291	NPC127741
Remote Similarity	0.6289	NPC314223
Remote Similarity	0.6286	NPC31651
Remote Similarity	0.6286	NPC14994
Remote Similarity	0.6284	NPC314098
Remote Similarity	0.628	NPC471053
Remote Similarity	0.628	NPC471051
Remote Similarity	0.628	NPC194881
Remote Similarity	0.628	NPC476231
Remote Similarity	0.628	NPC471052
Remote Similarity	0.6273	NPC161827

Drug Structure

NPD5993 OpenBabel08211708292D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.8966 5.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 3.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 4.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 1.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 2.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 3.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 3.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 2.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 3.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 1.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 3.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 29 1 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 25 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003328
DrugBank	DB01535
ChEMBL	CHEMBL290429
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	62156
ChEBI	61084
CAS Number	59708-52-0

Drug Properties

Molecular Weight	394.23
ALogP	-1.0948
MLogP	3.55
XLogP	6.188
HDA	5
HBD	0
Rotatable Bonds	11
TPSA	49.85
RO5 Violation	1