NPASS drugs

Drug Information

Drug ID:	NPD3142
Drug Name:	Dyclonine
Molecular Formula:	C18H27NO2
Canonical SMILES:	CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1
Standard InCHI:	InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3
Standard InCHIKey:	BZEWSEKUUPWQDQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3142

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	132
0.1-0.2	920
0.2-0.3	3139
0.3-0.4	8436
0.4-0.5	3743
0.5-0.6	6442
0.6-0.7	7198
0.7-0.8	868
0.8-0.85	12
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	0.8382	NPC266425
Intermediate Similarity	0.838	NPC469978
Intermediate Similarity	0.8346	NPC305717
Intermediate Similarity	0.8281	NPC469954
Intermediate Similarity	0.824	NPC23332
Intermediate Similarity	0.8189	NPC252004
Intermediate Similarity	0.816	NPC183648
Intermediate Similarity	0.8062	NPC470860
Intermediate Similarity	0.8042	NPC138438
Intermediate Similarity	0.8042	NPC908
Intermediate Similarity	0.8027	NPC470088
Intermediate Similarity	0.8	NPC470858
Intermediate Similarity	0.7985	NPC141252
Intermediate Similarity	0.7985	NPC11799
Intermediate Similarity	0.7959	NPC214239
Intermediate Similarity	0.7953	NPC57879
Intermediate Similarity	0.7947	NPC133817
Intermediate Similarity	0.7947	NPC476443
Intermediate Similarity	0.7943	NPC307682
Intermediate Similarity	0.7926	NPC221798
Intermediate Similarity	0.7905	NPC469540
Intermediate Similarity	0.7905	NPC469539
Intermediate Similarity	0.7877	NPC189908
Intermediate Similarity	0.7857	NPC132308
Intermediate Similarity	0.7842	NPC282230
Intermediate Similarity	0.7842	NPC183348
Intermediate Similarity	0.7826	NPC283079
Intermediate Similarity	0.7817	NPC125269
Intermediate Similarity	0.781	NPC237868
Intermediate Similarity	0.7803	NPC293424
Intermediate Similarity	0.7786	NPC470976
Intermediate Similarity	0.7786	NPC15083
Intermediate Similarity	0.7786	NPC470977
Intermediate Similarity	0.7786	NPC196979
Intermediate Similarity	0.7778	NPC291189
Intermediate Similarity	0.7778	NPC69403
Intermediate Similarity	0.777	NPC170546
Intermediate Similarity	0.777	NPC66246
Intermediate Similarity	0.7754	NPC37512
Intermediate Similarity	0.7746	NPC196708
Intermediate Similarity	0.7737	NPC473626
Intermediate Similarity	0.7737	NPC2771
Intermediate Similarity	0.771	NPC220540
Intermediate Similarity	0.7704	NPC26285
Intermediate Similarity	0.7704	NPC314329
Intermediate Similarity	0.7703	NPC290404
Intermediate Similarity	0.7698	NPC2596
Intermediate Similarity	0.7682	NPC119669
Intermediate Similarity	0.7681	NPC218323
Intermediate Similarity	0.768	NPC38209
Intermediate Similarity	0.7677	NPC26353
Intermediate Similarity	0.766	NPC470392
Intermediate Similarity	0.7652	NPC19290
Intermediate Similarity	0.7643	NPC939
Intermediate Similarity	0.7643	NPC35345
Intermediate Similarity	0.7639	NPC99854
Intermediate Similarity	0.7639	NPC471316
Intermediate Similarity	0.763	NPC225245
Intermediate Similarity	0.7625	NPC129578
Intermediate Similarity	0.7612	NPC54243
Intermediate Similarity	0.7612	NPC35744
Intermediate Similarity	0.7609	NPC165556
Intermediate Similarity	0.7606	NPC284424
Intermediate Similarity	0.7606	NPC169766
Intermediate Similarity	0.76	NPC298224
Intermediate Similarity	0.7591	NPC474691
Intermediate Similarity	0.7586	NPC240593
Intermediate Similarity	0.7586	NPC254741
Intermediate Similarity	0.7571	NPC473907
Intermediate Similarity	0.7571	NPC125887
Intermediate Similarity	0.7569	NPC106606
Intermediate Similarity	0.7568	NPC80928
Intermediate Similarity	0.7557	NPC279916
Intermediate Similarity	0.7554	NPC475236
Intermediate Similarity	0.7552	NPC473655
Intermediate Similarity	0.7552	NPC229646
Intermediate Similarity	0.7552	NPC101294
Intermediate Similarity	0.7551	NPC11566
Intermediate Similarity	0.7546	NPC309692
Intermediate Similarity	0.7537	NPC32298
Intermediate Similarity	0.7535	NPC279596
Intermediate Similarity	0.7534	NPC188879
Intermediate Similarity	0.7534	NPC259685
Intermediate Similarity	0.7519	NPC316062
Intermediate Similarity	0.7519	NPC259554
Intermediate Similarity	0.7518	NPC211120
Intermediate Similarity	0.7518	NPC473894
Intermediate Similarity	0.7517	NPC208170
Intermediate Similarity	0.7517	NPC294470
Intermediate Similarity	0.7517	NPC216149
Intermediate Similarity	0.7517	NPC225745
Intermediate Similarity	0.7517	NPC17760
Intermediate Similarity	0.7516	NPC153631
Intermediate Similarity	0.75	NPC472409
Intermediate Similarity	0.75	NPC475496
Intermediate Similarity	0.75	NPC49852
Intermediate Similarity	0.75	NPC157473
Intermediate Similarity	0.75	NPC292998
Intermediate Similarity	0.75	NPC151530
Intermediate Similarity	0.75	NPC311339
Intermediate Similarity	0.7483	NPC99333
Intermediate Similarity	0.7483	NPC278556
Intermediate Similarity	0.7483	NPC280284
Intermediate Similarity	0.7483	NPC188947
Intermediate Similarity	0.7483	NPC124269
Intermediate Similarity	0.7483	NPC470859
Intermediate Similarity	0.7483	NPC153644
Intermediate Similarity	0.7482	NPC224657
Intermediate Similarity	0.7482	NPC124776
Intermediate Similarity	0.7482	NPC65041
Intermediate Similarity	0.7481	NPC61779
Intermediate Similarity	0.7481	NPC264976
Intermediate Similarity	0.7468	NPC471649
Intermediate Similarity	0.7466	NPC160747
Intermediate Similarity	0.7466	NPC231572
Intermediate Similarity	0.7465	NPC86774
Intermediate Similarity	0.7465	NPC109778
Intermediate Similarity	0.7465	NPC245395
Intermediate Similarity	0.7465	NPC327457
Intermediate Similarity	0.7464	NPC328267
Intermediate Similarity	0.7464	NPC285394
Intermediate Similarity	0.7463	NPC45104
Intermediate Similarity	0.7447	NPC50583
Intermediate Similarity	0.7444	NPC205523
Intermediate Similarity	0.7432	NPC79908
Intermediate Similarity	0.7431	NPC203817
Intermediate Similarity	0.7429	NPC474737
Intermediate Similarity	0.7429	NPC177925
Intermediate Similarity	0.7429	NPC474264
Intermediate Similarity	0.7426	NPC321133
Intermediate Similarity	0.7426	NPC470092
Intermediate Similarity	0.7426	NPC263835
Intermediate Similarity	0.7424	NPC26524
Intermediate Similarity	0.7424	NPC53953
Intermediate Similarity	0.7422	NPC1065
Intermediate Similarity	0.7422	NPC176971
Intermediate Similarity	0.7415	NPC275055
Intermediate Similarity	0.7415	NPC290291
Intermediate Similarity	0.7415	NPC253616
Intermediate Similarity	0.7413	NPC301717
Intermediate Similarity	0.741	NPC107846
Intermediate Similarity	0.741	NPC30216
Intermediate Similarity	0.7407	NPC206007
Intermediate Similarity	0.7407	NPC152159
Intermediate Similarity	0.7407	NPC227683
Intermediate Similarity	0.7405	NPC54626
Intermediate Similarity	0.7405	NPC233238
Intermediate Similarity	0.7403	NPC58661
Intermediate Similarity	0.74	NPC147145
Intermediate Similarity	0.7397	NPC252107
Intermediate Similarity	0.7397	NPC46869
Intermediate Similarity	0.7394	NPC473019
Intermediate Similarity	0.7386	NPC478189
Intermediate Similarity	0.7383	NPC184053
Intermediate Similarity	0.7383	NPC284550
Intermediate Similarity	0.7383	NPC171094
Intermediate Similarity	0.7383	NPC188243
Intermediate Similarity	0.7383	NPC129853
Intermediate Similarity	0.7383	NPC110228
Intermediate Similarity	0.7383	NPC6407
Intermediate Similarity	0.7383	NPC76445
Intermediate Similarity	0.7379	NPC223354
Intermediate Similarity	0.7379	NPC247743
Intermediate Similarity	0.7379	NPC180647
Intermediate Similarity	0.7376	NPC293387
Intermediate Similarity	0.7376	NPC298884
Intermediate Similarity	0.7372	NPC295317
Intermediate Similarity	0.7365	NPC473988
Intermediate Similarity	0.7365	NPC26589
Intermediate Similarity	0.7365	NPC473444
Intermediate Similarity	0.7365	NPC149571
Intermediate Similarity	0.7362	NPC329992
Intermediate Similarity	0.7361	NPC280476
Intermediate Similarity	0.7361	NPC309717
Intermediate Similarity	0.7361	NPC153453
Intermediate Similarity	0.7361	NPC119985
Intermediate Similarity	0.7361	NPC164236
Intermediate Similarity	0.7361	NPC66384
Intermediate Similarity	0.7361	NPC128348
Intermediate Similarity	0.7361	NPC112192
Intermediate Similarity	0.7361	NPC189106
Intermediate Similarity	0.7361	NPC183103
Intermediate Similarity	0.7353	NPC201284
Intermediate Similarity	0.7351	NPC75049
Intermediate Similarity	0.7351	NPC150408
Intermediate Similarity	0.7351	NPC293201
Intermediate Similarity	0.7351	NPC310130
Intermediate Similarity	0.7351	NPC175504
Intermediate Similarity	0.7351	NPC149026
Intermediate Similarity	0.7351	NPC169591
Intermediate Similarity	0.7351	NPC91560
Intermediate Similarity	0.7351	NPC39329
Intermediate Similarity	0.7351	NPC143896
Intermediate Similarity	0.7351	NPC59522
Intermediate Similarity	0.7351	NPC257097
Intermediate Similarity	0.7351	NPC221432
Intermediate Similarity	0.7351	NPC68104
Intermediate Similarity	0.7351	NPC164980
Intermediate Similarity	0.7347	NPC72452
Intermediate Similarity	0.7347	NPC187826

Drug Structure

NPD3142 OpenBabel08211702562D 21 22 0 0 0 0 0 0 0 0999 V2000 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 0.8660 -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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 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 -6.9282 -1.0000 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 -5.1962 -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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000509
DrugBank	DB00645
ChEMBL	CHEMBL1201217
IUPHAR/BPS	7173
PharmaGKB	PA164748037
KEGG Drug
PubChem CID	3180
ChEBI	4724
CAS Number	586-60-7

Drug Properties

Molecular Weight	289.20
ALogP	-1.7122
MLogP	3.11
XLogP	3.751
HDA	2
HBD	0
Rotatable Bonds	9
TPSA	29.54
RO5 Violation	0