NPASS drugs

Drug Information

Drug ID:	NPD5890
Drug Name:	Flavoxate
Molecular Formula:	C24H25NO4
Canonical SMILES:	O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1
Standard InCHI:	InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
Standard InCHIKey:	SPIUTQOUKAMGCX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5890

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	153
0.1-0.2	982
0.2-0.3	2825
0.3-0.4	7855
0.4-0.5	4902
0.5-0.6	6479
0.6-0.7	6446
0.7-0.8	1244
0.8-0.85	4
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	0.8353	NPC469437
Intermediate Similarity	0.8263	NPC309692
Intermediate Similarity	0.8121	NPC287533
Intermediate Similarity	0.8023	NPC83019
Intermediate Similarity	0.7966	NPC204580
Intermediate Similarity	0.7917	NPC129578
Intermediate Similarity	0.7862	NPC218300
Intermediate Similarity	0.7862	NPC282335
Intermediate Similarity	0.7838	NPC293387
Intermediate Similarity	0.7821	NPC472409
Intermediate Similarity	0.7785	NPC59522
Intermediate Similarity	0.7771	NPC52576
Intermediate Similarity	0.7771	NPC22467
Intermediate Similarity	0.7764	NPC164205
Intermediate Similarity	0.7764	NPC164299
Intermediate Similarity	0.7764	NPC19238
Intermediate Similarity	0.7764	NPC104236
Intermediate Similarity	0.7756	NPC11566
Intermediate Similarity	0.7756	NPC136095
Intermediate Similarity	0.7756	NPC473209
Intermediate Similarity	0.7742	NPC253616
Intermediate Similarity	0.7742	NPC259685
Intermediate Similarity	0.7736	NPC469953
Intermediate Similarity	0.7733	NPC327005
Intermediate Similarity	0.7692	NPC17848
Intermediate Similarity	0.7677	NPC254741
Intermediate Similarity	0.7677	NPC268081
Intermediate Similarity	0.7677	NPC161196
Intermediate Similarity	0.7671	NPC314329
Intermediate Similarity	0.7667	NPC125887
Intermediate Similarity	0.7662	NPC125269
Intermediate Similarity	0.7658	NPC201820
Intermediate Similarity	0.7654	NPC264938
Intermediate Similarity	0.764	NPC140120
Intermediate Similarity	0.764	NPC180477
Intermediate Similarity	0.764	NPC23728
Intermediate Similarity	0.764	NPC110303
Intermediate Similarity	0.7628	NPC103001
Intermediate Similarity	0.7628	NPC38153
Intermediate Similarity	0.7628	NPC157855
Intermediate Similarity	0.7625	NPC179970
Intermediate Similarity	0.7625	NPC171656
Intermediate Similarity	0.7622	NPC314946
Intermediate Similarity	0.7616	NPC238309
Intermediate Similarity	0.7613	NPC99854
Intermediate Similarity	0.761	NPC147145
Intermediate Similarity	0.761	NPC36181
Intermediate Similarity	0.7593	NPC132592
Intermediate Similarity	0.7593	NPC160821
Intermediate Similarity	0.7586	NPC54243
Intermediate Similarity	0.7586	NPC35744
Intermediate Similarity	0.758	NPC473988
Intermediate Similarity	0.758	NPC36414
Intermediate Similarity	0.7578	NPC142405
Intermediate Similarity	0.7578	NPC214774
Intermediate Similarity	0.7578	NPC215885
Intermediate Similarity	0.7578	NPC312973
Intermediate Similarity	0.7578	NPC476153
Intermediate Similarity	0.7578	NPC88964
Intermediate Similarity	0.7578	NPC20488
Intermediate Similarity	0.7578	NPC470322
Intermediate Similarity	0.7578	NPC2416
Intermediate Similarity	0.7578	NPC267375
Intermediate Similarity	0.7578	NPC301276
Intermediate Similarity	0.7578	NPC111786
Intermediate Similarity	0.7578	NPC57470
Intermediate Similarity	0.7578	NPC246948
Intermediate Similarity	0.7578	NPC54577
Intermediate Similarity	0.7578	NPC67805
Intermediate Similarity	0.7578	NPC470647
Intermediate Similarity	0.7578	NPC176229
Intermediate Similarity	0.7578	NPC83357
Intermediate Similarity	0.7578	NPC475052
Intermediate Similarity	0.7578	NPC195621
Intermediate Similarity	0.7576	NPC476443
Intermediate Similarity	0.7576	NPC133817
Intermediate Similarity	0.7566	NPC282230
Intermediate Similarity	0.7566	NPC183348
Intermediate Similarity	0.7566	NPC228184
Intermediate Similarity	0.7566	NPC2989
Intermediate Similarity	0.7562	NPC310130
Intermediate Similarity	0.7562	NPC143896
Intermediate Similarity	0.7562	NPC75049
Intermediate Similarity	0.7562	NPC149026
Intermediate Similarity	0.7562	NPC39329
Intermediate Similarity	0.7562	NPC87609
Intermediate Similarity	0.7562	NPC169591
Intermediate Similarity	0.7562	NPC257097
Intermediate Similarity	0.7562	NPC221432
Intermediate Similarity	0.7562	NPC196459
Intermediate Similarity	0.7562	NPC150408
Intermediate Similarity	0.7562	NPC38219
Intermediate Similarity	0.7562	NPC175504
Intermediate Similarity	0.7562	NPC68104
Intermediate Similarity	0.7562	NPC112791
Intermediate Similarity	0.7562	NPC94794
Intermediate Similarity	0.7562	NPC164980
Intermediate Similarity	0.7562	NPC470296
Intermediate Similarity	0.7562	NPC91560
Intermediate Similarity	0.7562	NPC188632
Intermediate Similarity	0.7561	NPC312549
Intermediate Similarity	0.7561	NPC209142
Intermediate Similarity	0.7548	NPC66705
Intermediate Similarity	0.7547	NPC24075
Intermediate Similarity	0.7547	NPC248372
Intermediate Similarity	0.7547	NPC110038
Intermediate Similarity	0.7547	NPC3188
Intermediate Similarity	0.7547	NPC103362
Intermediate Similarity	0.7547	NPC110969
Intermediate Similarity	0.7546	NPC214493
Intermediate Similarity	0.7534	NPC230951
Intermediate Similarity	0.7533	NPC237868
Intermediate Similarity	0.7532	NPC473655
Intermediate Similarity	0.7532	NPC472515
Intermediate Similarity	0.7532	NPC53181
Intermediate Similarity	0.7532	NPC217186
Intermediate Similarity	0.7532	NPC101294
Intermediate Similarity	0.7531	NPC296998
Intermediate Similarity	0.7531	NPC237635
Intermediate Similarity	0.7531	NPC79469
Intermediate Similarity	0.7531	NPC249942
Intermediate Similarity	0.7531	NPC97716
Intermediate Similarity	0.7531	NPC24673
Intermediate Similarity	0.7531	NPC297886
Intermediate Similarity	0.7531	NPC201731
Intermediate Similarity	0.7531	NPC283234
Intermediate Similarity	0.7531	NPC473077
Intermediate Similarity	0.7531	NPC104406
Intermediate Similarity	0.7517	NPC32298
Intermediate Similarity	0.7516	NPC196137
Intermediate Similarity	0.7516	NPC271590
Intermediate Similarity	0.7516	NPC209040
Intermediate Similarity	0.7516	NPC1886
Intermediate Similarity	0.7516	NPC470977
Intermediate Similarity	0.7516	NPC178627
Intermediate Similarity	0.7516	NPC196979
Intermediate Similarity	0.7516	NPC473013
Intermediate Similarity	0.7516	NPC15083
Intermediate Similarity	0.7516	NPC197252
Intermediate Similarity	0.7516	NPC470976
Intermediate Similarity	0.7516	NPC110776
Intermediate Similarity	0.7516	NPC469935
Intermediate Similarity	0.7516	NPC294365
Intermediate Similarity	0.7516	NPC319752
Intermediate Similarity	0.7516	NPC236766
Intermediate Similarity	0.7516	NPC473015
Intermediate Similarity	0.75	NPC324436
Intermediate Similarity	0.75	NPC107572
Intermediate Similarity	0.75	NPC37496
Intermediate Similarity	0.75	NPC265040
Intermediate Similarity	0.75	NPC227579
Intermediate Similarity	0.75	NPC182852
Intermediate Similarity	0.75	NPC474735
Intermediate Similarity	0.75	NPC125855
Intermediate Similarity	0.75	NPC64915
Intermediate Similarity	0.75	NPC306829
Intermediate Similarity	0.75	NPC473019
Intermediate Similarity	0.75	NPC66246
Intermediate Similarity	0.75	NPC226636
Intermediate Similarity	0.75	NPC40833
Intermediate Similarity	0.75	NPC32739
Intermediate Similarity	0.75	NPC166482
Intermediate Similarity	0.75	NPC228504
Intermediate Similarity	0.75	NPC66515
Intermediate Similarity	0.75	NPC170546
Intermediate Similarity	0.75	NPC76372
Intermediate Similarity	0.75	NPC46869
Intermediate Similarity	0.75	NPC76338
Intermediate Similarity	0.75	NPC148757
Intermediate Similarity	0.75	NPC220998
Intermediate Similarity	0.75	NPC324134
Intermediate Similarity	0.75	NPC227683
Intermediate Similarity	0.75	NPC194432
Intermediate Similarity	0.75	NPC1089
Intermediate Similarity	0.75	NPC167624
Intermediate Similarity	0.75	NPC161506
Intermediate Similarity	0.75	NPC177354
Intermediate Similarity	0.75	NPC296917
Intermediate Similarity	0.75	NPC78
Intermediate Similarity	0.75	NPC328164
Intermediate Similarity	0.75	NPC266725
Intermediate Similarity	0.75	NPC11561
Intermediate Similarity	0.75	NPC151973
Intermediate Similarity	0.75	NPC10937
Intermediate Similarity	0.75	NPC223500
Intermediate Similarity	0.75	NPC166934
Intermediate Similarity	0.7485	NPC266572
Intermediate Similarity	0.7485	NPC469933
Intermediate Similarity	0.7485	NPC208303
Intermediate Similarity	0.7485	NPC161864
Intermediate Similarity	0.7485	NPC161191
Intermediate Similarity	0.7485	NPC6511
Intermediate Similarity	0.7484	NPC172986
Intermediate Similarity	0.7484	NPC159275
Intermediate Similarity	0.7484	NPC307990
Intermediate Similarity	0.7484	NPC261227
Intermediate Similarity	0.7484	NPC150522
Intermediate Similarity	0.7484	NPC223354
Intermediate Similarity	0.7484	NPC69769
Intermediate Similarity	0.7484	NPC270883

Drug Structure

NPD5890 OpenBabel08211708292D 29 32 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 -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 3.4641 1.0000 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 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 2.5981 1.5000 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 1 17 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 2 0 0 0 0 13 25 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 22 29 1 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001114
DrugBank	DB01148
ChEMBL	CHEMBL1493
IUPHAR/BPS	7187
PharmaGKB	PA164781386
KEGG Drug
PubChem CID	3354
ChEBI	5088
CAS Number	15301-69-6

Drug Properties

Molecular Weight	391.18
ALogP	-0.846
MLogP	3.55
XLogP	6.31
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	55.84
RO5 Violation	1