NPASS drugs

Drug Information

Drug ID:	NPD1736
Drug Name:	Fluvoxamine
Molecular Formula:	C15H21F3N2O2
Canonical SMILES:	NCCON=C(c1ccc(cc1)C(F)(F)F)CCCCOC
Standard InCHI:	InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3
Standard InCHIKey:	CJOFXWAVKWHTFT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD1736

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	82
0.1-0.2	711
0.2-0.3	5092
0.3-0.4	14987
0.4-0.5	8404
0.5-0.6	1458
0.6-0.7	153
0.7-0.8	3
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	0.7009	NPC58674
Intermediate Similarity	0.7009	NPC303045
Intermediate Similarity	0.7009	NPC161972
Remote Similarity	0.6991	NPC327481
Remote Similarity	0.699	NPC471638
Remote Similarity	0.697	NPC192623
Remote Similarity	0.697	NPC309279
Remote Similarity	0.6944	NPC25565
Remote Similarity	0.6887	NPC245259
Remote Similarity	0.6887	NPC226438
Remote Similarity	0.6881	NPC473501
Remote Similarity	0.6881	NPC475439
Remote Similarity	0.6837	NPC290638
Remote Similarity	0.6822	NPC265521
Remote Similarity	0.6814	NPC194390
Remote Similarity	0.6814	NPC224610
Remote Similarity	0.6814	NPC113326
Remote Similarity	0.6814	NPC88267
Remote Similarity	0.6804	NPC276699
Remote Similarity	0.6792	NPC172128
Remote Similarity	0.6762	NPC325441
Remote Similarity	0.6759	NPC471309
Remote Similarity	0.675	NPC197470
Remote Similarity	0.6727	NPC311242
Remote Similarity	0.6698	NPC470877
Remote Similarity	0.6694	NPC2265
Remote Similarity	0.6667	NPC164514
Remote Similarity	0.6667	NPC108606
Remote Similarity	0.6667	NPC323164
Remote Similarity	0.6667	NPC226096
Remote Similarity	0.6667	NPC290515
Remote Similarity	0.6667	NPC303611
Remote Similarity	0.6639	NPC474584
Remote Similarity	0.6636	NPC74936
Remote Similarity	0.6636	NPC316108
Remote Similarity	0.6636	NPC141139
Remote Similarity	0.6636	NPC209764
Remote Similarity	0.6636	NPC121872
Remote Similarity	0.6636	NPC78041
Remote Similarity	0.6636	NPC471307
Remote Similarity	0.6636	NPC258627
Remote Similarity	0.6636	NPC159178
Remote Similarity	0.6635	NPC3210
Remote Similarity	0.661	NPC319579
Remote Similarity	0.6609	NPC211551
Remote Similarity	0.6585	NPC314992
Remote Similarity	0.6579	NPC164859
Remote Similarity	0.6577	NPC33168
Remote Similarity	0.6555	NPC329011
Remote Similarity	0.6545	NPC215351
Remote Similarity	0.6545	NPC20142
Remote Similarity	0.6531	NPC113000
Remote Similarity	0.6531	NPC112609
Remote Similarity	0.6531	NPC122327
Remote Similarity	0.6509	NPC198747
Remote Similarity	0.6505	NPC14326
Remote Similarity	0.6495	NPC125144
Remote Similarity	0.6495	NPC121708
Remote Similarity	0.6442	NPC146703
Remote Similarity	0.6429	NPC122493
Remote Similarity	0.6429	NPC10781
Remote Similarity	0.6429	NPC324569
Remote Similarity	0.6429	NPC293628
Remote Similarity	0.6392	NPC229235
Remote Similarity	0.6379	NPC150254
Remote Similarity	0.6379	NPC226778
Remote Similarity	0.6379	NPC304761
Remote Similarity	0.6379	NPC147000
Remote Similarity	0.6373	NPC170484
Remote Similarity	0.6348	NPC318154
Remote Similarity	0.6348	NPC327226
Remote Similarity	0.6346	NPC323103
Remote Similarity	0.6346	NPC103387
Remote Similarity	0.6346	NPC106313
Remote Similarity	0.6339	NPC3371
Remote Similarity	0.6337	NPC98269
Remote Similarity	0.6337	NPC325662
Remote Similarity	0.6333	NPC323007
Remote Similarity	0.6328	NPC35996
Remote Similarity	0.6327	NPC208302
Remote Similarity	0.6321	NPC475710
Remote Similarity	0.632	NPC310467
Remote Similarity	0.6316	NPC12730
Remote Similarity	0.6311	NPC121800
Remote Similarity	0.6303	NPC182549
Remote Similarity	0.6303	NPC114741
Remote Similarity	0.6296	NPC12429
Remote Similarity	0.6286	NPC119677
Remote Similarity	0.6286	NPC270507
Remote Similarity	0.6275	NPC224544
Remote Similarity	0.627	NPC283760
Remote Similarity	0.6261	NPC469457
Remote Similarity	0.6261	NPC316797
Remote Similarity	0.625	NPC24777
Remote Similarity	0.624	NPC169328
Remote Similarity	0.6239	NPC1793
Remote Similarity	0.6239	NPC275467
Remote Similarity	0.6238	NPC139658
Remote Similarity	0.6204	NPC473031
Remote Similarity	0.62	NPC108218
Remote Similarity	0.619	NPC237420
Remote Similarity	0.619	NPC121478
Remote Similarity	0.619	NPC73637
Remote Similarity	0.6186	NPC67043
Remote Similarity	0.6172	NPC71684
Remote Similarity	0.6167	NPC309982
Remote Similarity	0.6154	NPC184030
Remote Similarity	0.6154	NPC471317
Remote Similarity	0.6154	NPC164449
Remote Similarity	0.6139	NPC189371
Remote Similarity	0.6121	NPC214200
Remote Similarity	0.6121	NPC228400
Remote Similarity	0.6116	NPC470127
Remote Similarity	0.6111	NPC203076
Remote Similarity	0.6111	NPC474211
Remote Similarity	0.6111	NPC93843
Remote Similarity	0.6107	NPC4974
Remote Similarity	0.6107	NPC474479
Remote Similarity	0.6098	NPC273814
Remote Similarity	0.6094	NPC477061
Remote Similarity	0.6094	NPC478014
Remote Similarity	0.6094	NPC478016
Remote Similarity	0.6094	NPC45777
Remote Similarity	0.6094	NPC80150
Remote Similarity	0.6094	NPC478015
Remote Similarity	0.6094	NPC190663
Remote Similarity	0.6091	NPC231591
Remote Similarity	0.6087	NPC322598
Remote Similarity	0.6087	NPC107619
Remote Similarity	0.608	NPC101139
Remote Similarity	0.608	NPC188010
Remote Similarity	0.6075	NPC133162
Remote Similarity	0.6075	NPC304538
Remote Similarity	0.6064	NPC54368
Remote Similarity	0.6064	NPC248705
Remote Similarity	0.6055	NPC60408
Remote Similarity	0.6048	NPC474544
Remote Similarity	0.6048	NPC276949
Remote Similarity	0.6048	NPC26524
Remote Similarity	0.6048	NPC1986
Remote Similarity	0.6048	NPC35850
Remote Similarity	0.6042	NPC198023
Remote Similarity	0.6033	NPC97811
Remote Similarity	0.6029	NPC247018
Remote Similarity	0.6029	NPC307123
Remote Similarity	0.6029	NPC97870
Remote Similarity	0.6019	NPC99482
Remote Similarity	0.6019	NPC294134
Remote Similarity	0.6019	NPC474354
Remote Similarity	0.6017	NPC202613
Remote Similarity	0.6017	NPC471310
Remote Similarity	0.6	NPC157055
Remote Similarity	0.6	NPC160493
Remote Similarity	0.6	NPC118202
Remote Similarity	0.6	NPC33742
Remote Similarity	0.6	NPC328178
Remote Similarity	0.5984	NPC290566
Remote Similarity	0.5984	NPC145638
Remote Similarity	0.5982	NPC79917
Remote Similarity	0.5982	NPC220596
Remote Similarity	0.5981	NPC477770
Remote Similarity	0.5981	NPC288903
Remote Similarity	0.5979	NPC178527
Remote Similarity	0.5969	NPC476990
Remote Similarity	0.5969	NPC476183
Remote Similarity	0.5963	NPC243166
Remote Similarity	0.5952	NPC317254
Remote Similarity	0.595	NPC186469
Remote Similarity	0.594	NPC477937
Remote Similarity	0.5938	NPC88566
Remote Similarity	0.5935	NPC474149
Remote Similarity	0.5929	NPC314690
Remote Similarity	0.5926	NPC168855
Remote Similarity	0.5926	NPC95429
Remote Similarity	0.5923	NPC476184
Remote Similarity	0.5923	NPC273830
Remote Similarity	0.5923	NPC476281
Remote Similarity	0.5923	NPC202521
Remote Similarity	0.5917	NPC42383
Remote Similarity	0.5909	NPC473938
Remote Similarity	0.5909	NPC328267
Remote Similarity	0.5909	NPC222466
Remote Similarity	0.5906	NPC470544
Remote Similarity	0.59	NPC219246
Remote Similarity	0.5895	NPC210849
Remote Similarity	0.5893	NPC70940
Remote Similarity	0.5893	NPC86670
Remote Similarity	0.5893	NPC274455
Remote Similarity	0.5888	NPC475199
Remote Similarity	0.5888	NPC87299
Remote Similarity	0.5888	NPC329319
Remote Similarity	0.5888	NPC283012
Remote Similarity	0.5888	NPC230068
Remote Similarity	0.5888	NPC99394
Remote Similarity	0.5888	NPC103326
Remote Similarity	0.5887	NPC21890
Remote Similarity	0.5887	NPC275410
Remote Similarity	0.5887	NPC166837
Remote Similarity	0.5878	NPC252878
Remote Similarity	0.5877	NPC474974

Drug Structure

NPD1736 OpenBabel08211701082D 24 24 0 0 0 0 0 0 0 0999 V2000 4.3301 -4.5000 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 2.5981 -3.5000 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 -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 -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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 0.0000 0.0000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 20 2 3 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000897
DrugBank	DB00176
ChEMBL	CHEMBL814
IUPHAR/BPS
PharmaGKB	PA449690
KEGG Drug
PubChem CID
ChEBI	5138
CAS Number	54739-18-3

Drug Properties

Molecular Weight	318.16
ALogP	-0.4697
MLogP	2.34
XLogP	3.83
HDA	2
HBD	1
Rotatable Bonds	15
TPSA	56.84
RO5 Violation	0