NPASS drugs

Drug Information

Drug ID:	NPD4781
Drug Name:	Alfentanil Hydrochloride
Molecular Formula:	C21H32N6O3.ClH
Canonical SMILES:	COCC1(CCN(CC1)CCn1nnn(c1=O)CC)N(c1ccccc1)C(=O)CC.Cl
Standard InCHI:	InChI=1S/C21H32N6O3.ClH/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26;/h6-10H,4-5,11-17H2,1-3H3;1H
Standard InCHIKey:	AQORHZJDCHLLJN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4781

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	125
0.1-0.2	2176
0.2-0.3	13026
0.3-0.4	11037
0.4-0.5	3480
0.5-0.6	984
0.6-0.7	60
0.7-0.8	2
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	0.7266	NPC20322
Intermediate Similarity	0.7063	NPC326792
Remote Similarity	0.6959	NPC469560
Remote Similarity	0.6861	NPC31651
Remote Similarity	0.685	NPC75496
Remote Similarity	0.6714	NPC316582
Remote Similarity	0.6688	NPC66936
Remote Similarity	0.6615	NPC291610
Remote Similarity	0.66	NPC471123
Remote Similarity	0.6571	NPC228515
Remote Similarity	0.6536	NPC470301
Remote Similarity	0.6442	NPC276085
Remote Similarity	0.6438	NPC117032
Remote Similarity	0.6429	NPC22082
Remote Similarity	0.6429	NPC186284
Remote Similarity	0.6415	NPC473329
Remote Similarity	0.6391	NPC285622
Remote Similarity	0.638	NPC222029
Remote Similarity	0.6352	NPC109787
Remote Similarity	0.6319	NPC315257
Remote Similarity	0.6303	NPC68650
Remote Similarity	0.6286	NPC2933
Remote Similarity	0.6275	NPC267508
Remote Similarity	0.6258	NPC130251
Remote Similarity	0.625	NPC259626
Remote Similarity	0.625	NPC316104
Remote Similarity	0.625	NPC162417
Remote Similarity	0.6242	NPC471122
Remote Similarity	0.6229	NPC256288
Remote Similarity	0.6216	NPC250476
Remote Similarity	0.619	NPC471124
Remote Similarity	0.6182	NPC104345
Remote Similarity	0.6182	NPC113946
Remote Similarity	0.6124	NPC473615
Remote Similarity	0.6121	NPC29285
Remote Similarity	0.6115	NPC471164
Remote Similarity	0.6105	NPC242269
Remote Similarity	0.6099	NPC296163
Remote Similarity	0.6092	NPC14849
Remote Similarity	0.6089	NPC229484
Remote Similarity	0.6074	NPC243756
Remote Similarity	0.6071	NPC472120
Remote Similarity	0.6071	NPC472101
Remote Similarity	0.6057	NPC131450
Remote Similarity	0.6057	NPC147298
Remote Similarity	0.6057	NPC182057
Remote Similarity	0.6056	NPC292675
Remote Similarity	0.6053	NPC231382
Remote Similarity	0.6051	NPC204156
Remote Similarity	0.6042	NPC192209
Remote Similarity	0.6036	NPC328270
Remote Similarity	0.6027	NPC161956
Remote Similarity	0.6027	NPC258531
Remote Similarity	0.6027	NPC112373
Remote Similarity	0.6024	NPC84317
Remote Similarity	0.6013	NPC53044
Remote Similarity	0.6013	NPC301760
Remote Similarity	0.6012	NPC472102
Remote Similarity	0.6012	NPC309531
Remote Similarity	0.6012	NPC177261
Remote Similarity	0.6	NPC252794
Remote Similarity	0.6	NPC472106
Remote Similarity	0.5988	NPC254798
Remote Similarity	0.5988	NPC212799
Remote Similarity	0.5986	NPC314192
Remote Similarity	0.5986	NPC57051
Remote Similarity	0.5985	NPC473418
Remote Similarity	0.5977	NPC328611
Remote Similarity	0.5976	NPC472117
Remote Similarity	0.5965	NPC279527
Remote Similarity	0.5965	NPC214960
Remote Similarity	0.5962	NPC325599
Remote Similarity	0.5959	NPC291962
Remote Similarity	0.5959	NPC177684
Remote Similarity	0.5959	NPC226143
Remote Similarity	0.5954	NPC471648
Remote Similarity	0.5954	NPC474974
Remote Similarity	0.5954	NPC355
Remote Similarity	0.5952	NPC154478
Remote Similarity	0.5949	NPC315051
Remote Similarity	0.5938	NPC469537
Remote Similarity	0.5934	NPC128582
Remote Similarity	0.592	NPC473743
Remote Similarity	0.5917	NPC225319
Remote Similarity	0.5917	NPC143457
Remote Similarity	0.5917	NPC474058
Remote Similarity	0.5909	NPC14325
Remote Similarity	0.5909	NPC28848
Remote Similarity	0.5904	NPC478076
Remote Similarity	0.5904	NPC471132
Remote Similarity	0.5903	NPC288232
Remote Similarity	0.5889	NPC307396
Remote Similarity	0.5886	NPC470548
Remote Similarity	0.5882	NPC329375
Remote Similarity	0.5882	NPC176983
Remote Similarity	0.5882	NPC187231
Remote Similarity	0.5879	NPC154602
Remote Similarity	0.5878	NPC202521
Remote Similarity	0.5878	NPC475915
Remote Similarity	0.5874	NPC187036
Remote Similarity	0.5872	NPC472114
Remote Similarity	0.5872	NPC472115
Remote Similarity	0.5862	NPC470544
Remote Similarity	0.586	NPC470787
Remote Similarity	0.586	NPC472539
Remote Similarity	0.586	NPC472540
Remote Similarity	0.5855	NPC476950
Remote Similarity	0.5855	NPC478079
Remote Similarity	0.5855	NPC145754
Remote Similarity	0.5848	NPC138293
Remote Similarity	0.5848	NPC113056
Remote Similarity	0.5843	NPC122106
Remote Similarity	0.5839	NPC308197
Remote Similarity	0.5839	NPC474430
Remote Similarity	0.5833	NPC172937
Remote Similarity	0.5833	NPC94167
Remote Similarity	0.5829	NPC472542
Remote Similarity	0.5829	NPC472541
Remote Similarity	0.5828	NPC324445
Remote Similarity	0.5828	NPC470440
Remote Similarity	0.5823	NPC122553
Remote Similarity	0.5823	NPC287358
Remote Similarity	0.5822	NPC470545
Remote Similarity	0.5822	NPC313449
Remote Similarity	0.5811	NPC476990
Remote Similarity	0.5806	NPC207428
Remote Similarity	0.5801	NPC322621
Remote Similarity	0.58	NPC328683
Remote Similarity	0.58	NPC283130
Remote Similarity	0.58	NPC6975
Remote Similarity	0.5796	NPC300299
Remote Similarity	0.5795	NPC248862
Remote Similarity	0.5789	NPC286871
Remote Similarity	0.5789	NPC85651
Remote Similarity	0.5789	NPC322433
Remote Similarity	0.5787	NPC321211
Remote Similarity	0.5786	NPC239762
Remote Similarity	0.5786	NPC163392
Remote Similarity	0.5782	NPC470546
Remote Similarity	0.5782	NPC220698
Remote Similarity	0.5772	NPC257490
Remote Similarity	0.5763	NPC129624
Remote Similarity	0.5761	NPC473298
Remote Similarity	0.5755	NPC313362
Remote Similarity	0.5753	NPC239357
Remote Similarity	0.5747	NPC475248
Remote Similarity	0.5747	NPC63047
Remote Similarity	0.574	NPC469536
Remote Similarity	0.5739	NPC139085
Remote Similarity	0.5739	NPC96901
Remote Similarity	0.5739	NPC214626
Remote Similarity	0.5739	NPC251212
Remote Similarity	0.5736	NPC305602
Remote Similarity	0.5736	NPC17497
Remote Similarity	0.5733	NPC39818
Remote Similarity	0.5733	NPC252878
Remote Similarity	0.5732	NPC313352
Remote Similarity	0.5732	NPC184437
Remote Similarity	0.5731	NPC201424
Remote Similarity	0.5729	NPC477179
Remote Similarity	0.5723	NPC318086
Remote Similarity	0.5714	NPC471447
Remote Similarity	0.5714	NPC472118
Remote Similarity	0.5706	NPC61013
Remote Similarity	0.5705	NPC200964
Remote Similarity	0.5705	NPC302169
Remote Similarity	0.5705	NPC325479
Remote Similarity	0.5699	NPC254850
Remote Similarity	0.5699	NPC477178
Remote Similarity	0.5699	NPC477180
Remote Similarity	0.5699	NPC477181
Remote Similarity	0.5698	NPC282339
Remote Similarity	0.5698	NPC475094
Remote Similarity	0.5698	NPC99632
Remote Similarity	0.5695	NPC46427
Remote Similarity	0.5692	NPC470491
Remote Similarity	0.5692	NPC475259
Remote Similarity	0.5692	NPC471945
Remote Similarity	0.5692	NPC471950
Remote Similarity	0.5687	NPC65408
Remote Similarity	0.5687	NPC83214
Remote Similarity	0.5683	NPC311858
Remote Similarity	0.568	NPC161827
Remote Similarity	0.5677	NPC9856
Remote Similarity	0.5677	NPC471436
Remote Similarity	0.5677	NPC314431
Remote Similarity	0.5677	NPC473417
Remote Similarity	0.5676	NPC264580
Remote Similarity	0.5673	NPC193410
Remote Similarity	0.567	NPC477174
Remote Similarity	0.567	NPC470490
Remote Similarity	0.567	NPC477173
Remote Similarity	0.5669	NPC134825
Remote Similarity	0.5667	NPC286994
Remote Similarity	0.5667	NPC103292
Remote Similarity	0.5667	NPC11149
Remote Similarity	0.5663	NPC321617
Remote Similarity	0.5663	NPC471951
Remote Similarity	0.5663	NPC471946
Remote Similarity	0.5663	NPC242000

Drug Structure

NPD4781 OpenBabel08211705272D 31 32 0 0 0 0 0 0 0 0999 V2000 10.8595 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9935 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9935 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 -2.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7255 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8595 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7255 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9935 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8595 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7614 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7614 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1274 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9935 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1274 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 -3.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -4.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 -2.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -3.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1274 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1274 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -4.2044 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 4 19 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 24 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 27 1 0 0 0 0 19 27 1 0 0 0 0 19 28 2 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 29 2 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.25
ALogP	-0.8236
MLogP	2.78
XLogP	1.173
HDA	9
HBD	0
Rotatable Bonds	13
TPSA	81.05
RO5 Violation	0