NPASS drugs

Drug Information

Drug ID:	NPD6585
Drug Name:	terflavoxate
Molecular Formula:	C26H29NO4
Canonical SMILES:	O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OC(CN1CCCCC1)(C)C
Standard InCHI:	InChI=1S/C26H29NO4/c1-18-22(28)20-13-10-14-21(24(20)30-23(18)19-11-6-4-7-12-19)25(29)31-26(2,3)17-27-15-8-5-9-16-27/h4,6-7,10-14H,5,8-9,15-17H2,1-3H3
Standard InCHIKey:	VQTYZZPDAFGNCK-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6585

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	194
0.1-0.2	1025
0.2-0.3	3096
0.3-0.4	8283
0.4-0.5	4308
0.5-0.6	6878
0.6-0.7	6121
0.7-0.8	982
0.8-0.85	3
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	0.8187	NPC469437
Intermediate Similarity	0.8176	NPC287533
Intermediate Similarity	0.8095	NPC309692
Intermediate Similarity	0.7865	NPC83019
Intermediate Similarity	0.7809	NPC204580
Intermediate Similarity	0.7806	NPC473209
Intermediate Similarity	0.7799	NPC282335
Intermediate Similarity	0.7799	NPC140120
Intermediate Similarity	0.7799	NPC218300
Intermediate Similarity	0.7799	NPC180477
Intermediate Similarity	0.7792	NPC157855
Intermediate Similarity	0.7785	NPC469953
Intermediate Similarity	0.7778	NPC327005
Intermediate Similarity	0.777	NPC293387
Intermediate Similarity	0.7756	NPC472409
Intermediate Similarity	0.7751	NPC129578
Intermediate Similarity	0.7742	NPC473988
Intermediate Similarity	0.7742	NPC17848
Intermediate Similarity	0.7736	NPC57470
Intermediate Similarity	0.7727	NPC161196
Intermediate Similarity	0.7722	NPC38219
Intermediate Similarity	0.7722	NPC59522
Intermediate Similarity	0.7707	NPC52576
Intermediate Similarity	0.7703	NPC237868
Intermediate Similarity	0.7702	NPC164205
Intermediate Similarity	0.7702	NPC104236
Intermediate Similarity	0.7702	NPC164299
Intermediate Similarity	0.7692	NPC11566
Intermediate Similarity	0.7688	NPC249942
Intermediate Similarity	0.7688	NPC297886
Intermediate Similarity	0.7677	NPC38153
Intermediate Similarity	0.7677	NPC103001
Intermediate Similarity	0.7677	NPC253616
Intermediate Similarity	0.7667	NPC473019
Intermediate Similarity	0.7658	NPC36181
Intermediate Similarity	0.7654	NPC151973
Intermediate Similarity	0.7643	NPC235239
Intermediate Similarity	0.764	NPC469933
Intermediate Similarity	0.764	NPC161864
Intermediate Similarity	0.764	NPC208303
Intermediate Similarity	0.7639	NPC54243
Intermediate Similarity	0.7639	NPC35744
Intermediate Similarity	0.7616	NPC2989
Intermediate Similarity	0.7613	NPC268081
Intermediate Similarity	0.761	NPC112791
Intermediate Similarity	0.761	NPC188632
Intermediate Similarity	0.761	NPC196459
Intermediate Similarity	0.761	NPC87609
Intermediate Similarity	0.761	NPC94794
Intermediate Similarity	0.761	NPC219915
Intermediate Similarity	0.761	NPC470296
Intermediate Similarity	0.76	NPC125887
Intermediate Similarity	0.7595	NPC147688
Intermediate Similarity	0.7595	NPC156590
Intermediate Similarity	0.7595	NPC118840
Intermediate Similarity	0.7595	NPC205006
Intermediate Similarity	0.7595	NPC201820
Intermediate Similarity	0.7595	NPC24075
Intermediate Similarity	0.7595	NPC103362
Intermediate Similarity	0.7595	NPC64908
Intermediate Similarity	0.7595	NPC22467
Intermediate Similarity	0.7593	NPC19238
Intermediate Similarity	0.7593	NPC469932
Intermediate Similarity	0.758	NPC136095
Intermediate Similarity	0.7578	NPC23728
Intermediate Similarity	0.7578	NPC110303
Intermediate Similarity	0.7569	NPC32298
Intermediate Similarity	0.7564	NPC259685
Intermediate Similarity	0.7562	NPC178627
Intermediate Similarity	0.7562	NPC1886
Intermediate Similarity	0.7562	NPC179970
Intermediate Similarity	0.7562	NPC469935
Intermediate Similarity	0.7562	NPC171656
Intermediate Similarity	0.7562	NPC196137
Intermediate Similarity	0.7562	NPC278175
Intermediate Similarity	0.7562	NPC257236
Intermediate Similarity	0.7548	NPC46869
Intermediate Similarity	0.7547	NPC299080
Intermediate Similarity	0.7547	NPC144499
Intermediate Similarity	0.7547	NPC217083
Intermediate Similarity	0.7547	NPC214236
Intermediate Similarity	0.7547	NPC59739
Intermediate Similarity	0.7547	NPC293852
Intermediate Similarity	0.7547	NPC11561
Intermediate Similarity	0.7547	NPC78803
Intermediate Similarity	0.7547	NPC226636
Intermediate Similarity	0.7547	NPC62840
Intermediate Similarity	0.7547	NPC147145
Intermediate Similarity	0.7533	NPC37512
Intermediate Similarity	0.7532	NPC475680
Intermediate Similarity	0.7532	NPC172986
Intermediate Similarity	0.7532	NPC305355
Intermediate Similarity	0.7532	NPC261227
Intermediate Similarity	0.7532	NPC150522
Intermediate Similarity	0.7532	NPC69769
Intermediate Similarity	0.7532	NPC270883
Intermediate Similarity	0.7531	NPC160821
Intermediate Similarity	0.7531	NPC132592
Intermediate Similarity	0.7516	NPC470322
Intermediate Similarity	0.7516	NPC195621
Intermediate Similarity	0.7516	NPC67805
Intermediate Similarity	0.7516	NPC142405
Intermediate Similarity	0.7516	NPC88964
Intermediate Similarity	0.7516	NPC154217
Intermediate Similarity	0.7516	NPC267375
Intermediate Similarity	0.7516	NPC20488
Intermediate Similarity	0.7516	NPC312973
Intermediate Similarity	0.7516	NPC301276
Intermediate Similarity	0.7516	NPC181388
Intermediate Similarity	0.7516	NPC176229
Intermediate Similarity	0.7516	NPC54577
Intermediate Similarity	0.7516	NPC111786
Intermediate Similarity	0.7516	NPC246948
Intermediate Similarity	0.7516	NPC214774
Intermediate Similarity	0.7516	NPC470647
Intermediate Similarity	0.7516	NPC36414
Intermediate Similarity	0.7516	NPC83357
Intermediate Similarity	0.7516	NPC475052
Intermediate Similarity	0.75	NPC166138
Intermediate Similarity	0.75	NPC18585
Intermediate Similarity	0.75	NPC264938
Intermediate Similarity	0.75	NPC106985
Intermediate Similarity	0.75	NPC254741
Intermediate Similarity	0.7484	NPC66705
Intermediate Similarity	0.7484	NPC125269
Intermediate Similarity	0.7484	NPC110969
Intermediate Similarity	0.7483	NPC314329
Intermediate Similarity	0.7473	NPC314946
Intermediate Similarity	0.7469	NPC473077
Intermediate Similarity	0.7469	NPC104406
Intermediate Similarity	0.7469	NPC24673
Intermediate Similarity	0.7469	NPC237635
Intermediate Similarity	0.7469	NPC97716
Intermediate Similarity	0.7469	NPC296998
Intermediate Similarity	0.7469	NPC201731
Intermediate Similarity	0.7469	NPC79469
Intermediate Similarity	0.7469	NPC283234
Intermediate Similarity	0.7468	NPC217186
Intermediate Similarity	0.7468	NPC55018
Intermediate Similarity	0.7468	NPC229646
Intermediate Similarity	0.7468	NPC301217
Intermediate Similarity	0.7468	NPC220062
Intermediate Similarity	0.7468	NPC101294
Intermediate Similarity	0.7468	NPC473655
Intermediate Similarity	0.7468	NPC472515
Intermediate Similarity	0.7468	NPC96565
Intermediate Similarity	0.7468	NPC216978
Intermediate Similarity	0.7468	NPC53181
Intermediate Similarity	0.7468	NPC303633
Intermediate Similarity	0.7466	NPC230951
Intermediate Similarity	0.7453	NPC234629
Intermediate Similarity	0.7453	NPC209040
Intermediate Similarity	0.7453	NPC311741
Intermediate Similarity	0.7453	NPC294365
Intermediate Similarity	0.745	NPC193805
Intermediate Similarity	0.7442	NPC227683
Intermediate Similarity	0.7438	NPC266725
Intermediate Similarity	0.7436	NPC99854
Intermediate Similarity	0.7434	NPC238309
Intermediate Similarity	0.7423	NPC296869
Intermediate Similarity	0.7423	NPC6511
Intermediate Similarity	0.7423	NPC161191
Intermediate Similarity	0.7423	NPC266572
Intermediate Similarity	0.7421	NPC221173
Intermediate Similarity	0.7421	NPC171094
Intermediate Similarity	0.7421	NPC474037
Intermediate Similarity	0.7421	NPC241100
Intermediate Similarity	0.7421	NPC159275
Intermediate Similarity	0.7419	NPC292998
Intermediate Similarity	0.7417	NPC41721
Intermediate Similarity	0.741	NPC476443
Intermediate Similarity	0.741	NPC133817
Intermediate Similarity	0.7407	NPC211565
Intermediate Similarity	0.7407	NPC477955
Intermediate Similarity	0.7407	NPC2416
Intermediate Similarity	0.7407	NPC215885
Intermediate Similarity	0.7407	NPC60389
Intermediate Similarity	0.7407	NPC220418
Intermediate Similarity	0.7407	NPC476153
Intermediate Similarity	0.7405	NPC201395
Intermediate Similarity	0.7403	NPC278556
Intermediate Similarity	0.7403	NPC284424
Intermediate Similarity	0.74	NPC2771
Intermediate Similarity	0.7394	NPC209142
Intermediate Similarity	0.7394	NPC312549
Intermediate Similarity	0.7391	NPC75049
Intermediate Similarity	0.7391	NPC149026
Intermediate Similarity	0.7391	NPC150408
Intermediate Similarity	0.7391	NPC143896
Intermediate Similarity	0.7391	NPC175504
Intermediate Similarity	0.7391	NPC164980
Intermediate Similarity	0.7391	NPC169591
Intermediate Similarity	0.7391	NPC39329
Intermediate Similarity	0.7391	NPC17262
Intermediate Similarity	0.7391	NPC316816
Intermediate Similarity	0.7391	NPC257097
Intermediate Similarity	0.7391	NPC221432
Intermediate Similarity	0.7391	NPC68104
Intermediate Similarity	0.7391	NPC478086
Intermediate Similarity	0.7391	NPC214166

Drug Structure

NPD6585 OpenBabel08211710072D 31 34 0 0 0 0 0 0 0 0999 V2000 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 3.4641 -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 -0.8660 -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 -1.7321 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 0.0000 1.0000 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 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 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 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 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 1 18 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 27 1 0 0 0 0 16 27 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 28 2 0 0 0 0 23 30 1 0 0 0 0 24 30 1 0 0 0 0 25 29 2 0 0 0 0 25 31 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000959
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	419.21
ALogP	-0.2635
MLogP	3.77
XLogP	7.187
HDA	4
HBD	0
Rotatable Bonds	9
TPSA	55.84
RO5 Violation	1