NPASS drugs

Drug Information

Drug ID:	NPD3636
Drug Name:	Pentazocine Hydrochloride
Molecular Formula:	C19H27NO.ClH
Canonical SMILES:	CC(=CCN1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C)C.Cl
Standard InCHI:	InChI=1S/C19H27NO.ClH/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;/h5-7,12,14,18,21H,8-11H2,1-4H3;1H/t14-,18+,19+;/m0./s1
Standard InCHIKey:	OQGYMIIFOSJQSF-DTOXXUQYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3636

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	178
0.1-0.2	1072
0.2-0.3	3059
0.3-0.4	7678
0.4-0.5	6924
0.5-0.6	9191
0.6-0.7	2363
0.7-0.8	414
0.8-0.85	2
0.85-0.9	1
0.9-0.95	1
0.95-1	7

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	1.0	NPC268763
High Similarity	1.0	NPC66177
High Similarity	1.0	NPC8305
High Similarity	0.9754	NPC124802
High Similarity	0.9675	NPC126859
High Similarity	0.9675	NPC259665
High Similarity	0.9675	NPC89769
High Similarity	0.9213	NPC149379
High Similarity	0.8702	NPC325568
Intermediate Similarity	0.8154	NPC307020
Intermediate Similarity	0.8	NPC470925
Intermediate Similarity	0.7984	NPC322753
Intermediate Similarity	0.792	NPC250323
Intermediate Similarity	0.7903	NPC141782
Intermediate Similarity	0.7903	NPC13482
Intermediate Similarity	0.7886	NPC11554
Intermediate Similarity	0.7857	NPC170170
Intermediate Similarity	0.7857	NPC219233
Intermediate Similarity	0.7857	NPC211468
Intermediate Similarity	0.784	NPC260323
Intermediate Similarity	0.784	NPC176279
Intermediate Similarity	0.7801	NPC323123
Intermediate Similarity	0.7795	NPC195922
Intermediate Similarity	0.7778	NPC185838
Intermediate Similarity	0.775	NPC289381
Intermediate Similarity	0.775	NPC155847
Intermediate Similarity	0.7697	NPC27410
Intermediate Similarity	0.7697	NPC166014
Intermediate Similarity	0.7671	NPC179825
Intermediate Similarity	0.7671	NPC191376
Intermediate Similarity	0.7671	NPC476151
Intermediate Similarity	0.7671	NPC321505
Intermediate Similarity	0.7661	NPC151477
Intermediate Similarity	0.7656	NPC268160
Intermediate Similarity	0.7651	NPC26601
Intermediate Similarity	0.7619	NPC428
Intermediate Similarity	0.7619	NPC147390
Intermediate Similarity	0.7619	NPC24233
Intermediate Similarity	0.7619	NPC246587
Intermediate Similarity	0.7619	NPC135538
Intermediate Similarity	0.7619	NPC476571
Intermediate Similarity	0.7615	NPC477136
Intermediate Similarity	0.7606	NPC150712
Intermediate Similarity	0.7603	NPC211885
Intermediate Similarity	0.7597	NPC35797
Intermediate Similarity	0.7597	NPC147179
Intermediate Similarity	0.7597	NPC1229
Intermediate Similarity	0.7597	NPC192948
Intermediate Similarity	0.7582	NPC226428
Intermediate Similarity	0.7578	NPC715
Intermediate Similarity	0.7576	NPC321133
Intermediate Similarity	0.7568	NPC103379
Intermediate Similarity	0.7568	NPC477565
Intermediate Similarity	0.7559	NPC95716
Intermediate Similarity	0.7559	NPC77772
Intermediate Similarity	0.7559	NPC266937
Intermediate Similarity	0.7559	NPC470770
Intermediate Similarity	0.7557	NPC48342
Intermediate Similarity	0.7557	NPC164649
Intermediate Similarity	0.7554	NPC300020
Intermediate Similarity	0.7554	NPC302171
Intermediate Similarity	0.7554	NPC33338
Intermediate Similarity	0.7548	NPC255607
Intermediate Similarity	0.7548	NPC3375
Intermediate Similarity	0.754	NPC58865
Intermediate Similarity	0.7538	NPC308311
Intermediate Similarity	0.7538	NPC471668
Intermediate Similarity	0.7538	NPC477137
Intermediate Similarity	0.7538	NPC308828
Intermediate Similarity	0.7538	NPC38893
Intermediate Similarity	0.7538	NPC219112
Intermediate Similarity	0.7535	NPC193528
Intermediate Similarity	0.75	NPC177962
Intermediate Similarity	0.75	NPC124657
Intermediate Similarity	0.75	NPC62867
Intermediate Similarity	0.75	NPC42657
Intermediate Similarity	0.75	NPC117115
Intermediate Similarity	0.75	NPC46940
Intermediate Similarity	0.7484	NPC324144
Intermediate Similarity	0.7482	NPC257390
Intermediate Similarity	0.7481	NPC304510
Intermediate Similarity	0.7481	NPC172219
Intermediate Similarity	0.7481	NPC16030
Intermediate Similarity	0.748	NPC474149
Intermediate Similarity	0.7467	NPC326316
Intermediate Similarity	0.7467	NPC81733
Intermediate Similarity	0.7452	NPC12053
Intermediate Similarity	0.7452	NPC298979
Intermediate Similarity	0.7452	NPC81218
Intermediate Similarity	0.7452	NPC117188
Intermediate Similarity	0.7452	NPC158376
Intermediate Similarity	0.7452	NPC205421
Intermediate Similarity	0.7452	NPC145832
Intermediate Similarity	0.7452	NPC306555
Intermediate Similarity	0.7452	NPC474931
Intermediate Similarity	0.745	NPC60538
Intermediate Similarity	0.745	NPC207824
Intermediate Similarity	0.7444	NPC99734
Intermediate Similarity	0.7444	NPC318552
Intermediate Similarity	0.7444	NPC190501
Intermediate Similarity	0.744	NPC21594
Intermediate Similarity	0.7438	NPC225464
Intermediate Similarity	0.7436	NPC253043
Intermediate Similarity	0.7436	NPC78222
Intermediate Similarity	0.7436	NPC212794
Intermediate Similarity	0.7436	NPC136508
Intermediate Similarity	0.7436	NPC477563
Intermediate Similarity	0.7436	NPC306843
Intermediate Similarity	0.7436	NPC96603
Intermediate Similarity	0.7436	NPC196447
Intermediate Similarity	0.7436	NPC13504
Intermediate Similarity	0.7431	NPC314682
Intermediate Similarity	0.7424	NPC469609
Intermediate Similarity	0.7424	NPC471671
Intermediate Similarity	0.7405	NPC257540
Intermediate Similarity	0.7405	NPC469663
Intermediate Similarity	0.7405	NPC154511
Intermediate Similarity	0.7405	NPC141001
Intermediate Similarity	0.7405	NPC137496
Intermediate Similarity	0.7405	NPC474387
Intermediate Similarity	0.7405	NPC247858
Intermediate Similarity	0.7405	NPC82963
Intermediate Similarity	0.7405	NPC92
Intermediate Similarity	0.7405	NPC474358
Intermediate Similarity	0.7403	NPC221864
Intermediate Similarity	0.7402	NPC65855
Intermediate Similarity	0.7402	NPC292758
Intermediate Similarity	0.74	NPC151895
Intermediate Similarity	0.74	NPC97221
Intermediate Similarity	0.74	NPC88249
Intermediate Similarity	0.74	NPC192768
Intermediate Similarity	0.74	NPC220858
Intermediate Similarity	0.7389	NPC35627
Intermediate Similarity	0.7389	NPC476573
Intermediate Similarity	0.7389	NPC81247
Intermediate Similarity	0.7388	NPC328504
Intermediate Similarity	0.7388	NPC32322
Intermediate Similarity	0.7388	NPC259703
Intermediate Similarity	0.7386	NPC147091
Intermediate Similarity	0.7385	NPC118202
Intermediate Similarity	0.7385	NPC471534
Intermediate Similarity	0.7381	NPC320439
Intermediate Similarity	0.7379	NPC188163
Intermediate Similarity	0.7379	NPC474915
Intermediate Similarity	0.7379	NPC328750
Intermediate Similarity	0.7379	NPC213206
Intermediate Similarity	0.7377	NPC92730
Intermediate Similarity	0.7368	NPC469644
Intermediate Similarity	0.7368	NPC93071
Intermediate Similarity	0.7368	NPC126002
Intermediate Similarity	0.7364	NPC228425
Intermediate Similarity	0.7355	NPC119649
Intermediate Similarity	0.7355	NPC271388
Intermediate Similarity	0.7355	NPC205255
Intermediate Similarity	0.7355	NPC230956
Intermediate Similarity	0.7355	NPC235143
Intermediate Similarity	0.7351	NPC76213
Intermediate Similarity	0.7351	NPC8337
Intermediate Similarity	0.7351	NPC85747
Intermediate Similarity	0.7351	NPC277669
Intermediate Similarity	0.7348	NPC311737
Intermediate Similarity	0.7348	NPC38458
Intermediate Similarity	0.7338	NPC79328
Intermediate Similarity	0.7333	NPC316301
Intermediate Similarity	0.7333	NPC77569
Intermediate Similarity	0.7333	NPC109151
Intermediate Similarity	0.7333	NPC27323
Intermediate Similarity	0.7333	NPC142198
Intermediate Similarity	0.7329	NPC329969
Intermediate Similarity	0.7328	NPC469719
Intermediate Similarity	0.7328	NPC317254
Intermediate Similarity	0.7323	NPC24101
Intermediate Similarity	0.7323	NPC96224
Intermediate Similarity	0.732	NPC207757
Intermediate Similarity	0.732	NPC54379
Intermediate Similarity	0.732	NPC172765
Intermediate Similarity	0.732	NPC276588
Intermediate Similarity	0.732	NPC184026
Intermediate Similarity	0.732	NPC278799
Intermediate Similarity	0.732	NPC127674
Intermediate Similarity	0.732	NPC249797
Intermediate Similarity	0.732	NPC39701
Intermediate Similarity	0.732	NPC5238
Intermediate Similarity	0.732	NPC469817
Intermediate Similarity	0.732	NPC204828
Intermediate Similarity	0.732	NPC110416
Intermediate Similarity	0.732	NPC193949
Intermediate Similarity	0.732	NPC189266
Intermediate Similarity	0.732	NPC2413
Intermediate Similarity	0.732	NPC295691
Intermediate Similarity	0.7319	NPC305717
Intermediate Similarity	0.7317	NPC225506
Intermediate Similarity	0.7315	NPC144863
Intermediate Similarity	0.7315	NPC95075
Intermediate Similarity	0.7315	NPC253883
Intermediate Similarity	0.7315	NPC90844
Intermediate Similarity	0.7313	NPC260832
Intermediate Similarity	0.7313	NPC135467
Intermediate Similarity	0.7308	NPC80759
Intermediate Similarity	0.7308	NPC79402

Drug Structure

NPD3636 OpenBabel08211703112D 23 24 0 0 1 0 0 0 0 0999 V2000 0.4570 -2.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -3.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 -0.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4501 -2.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2100 -2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -2.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 -2.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 -2.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 -0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -2.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 -1.3346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6900 -2.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 -1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 -2.2122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9298 -0.8959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4100 -1.7736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9697 -0.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 -1.4087 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 -1.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 15 17 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 11 1 1 0 0 0 18 20 1 0 0 0 0 19 4 1 6 0 0 0 21 23 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	285.21
ALogP	1.8055
MLogP	3.33
XLogP	4.091
HDA	1
HBD	1
Rotatable Bonds	7
TPSA	23.47
RO5 Violation	0