NPASS drugs

Drug Information

Drug ID:	NPD7042
Drug Name:	Vanoxerine
Molecular Formula:	C28H32F2N2O
Canonical SMILES:	Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)CCCc1ccccc1
Standard InCHI:	InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
Standard InCHIKey:	NAUWTFJOPJWYOT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7042

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	144
0.1-0.2	939
0.2-0.3	3200
0.3-0.4	9717
0.4-0.5	11174
0.5-0.6	5379
0.6-0.7	328
0.7-0.8	8
0.8-0.85	1
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	0.8288	NPC316797
Intermediate Similarity	0.7731	NPC24777
Intermediate Similarity	0.7583	NPC292758
Intermediate Similarity	0.7583	NPC65855
Intermediate Similarity	0.7422	NPC316896
Intermediate Similarity	0.7252	NPC255253
Intermediate Similarity	0.7059	NPC228400
Intermediate Similarity	0.7059	NPC214200
Intermediate Similarity	0.704	NPC269340
Remote Similarity	0.6992	NPC307020
Remote Similarity	0.6992	NPC328267
Remote Similarity	0.6884	NPC8761
Remote Similarity	0.6884	NPC44805
Remote Similarity	0.6835	NPC313663
Remote Similarity	0.6818	NPC165212
Remote Similarity	0.6812	NPC157311
Remote Similarity	0.6781	NPC247298
Remote Similarity	0.6741	NPC285394
Remote Similarity	0.6721	NPC327226
Remote Similarity	0.6716	NPC26285
Remote Similarity	0.6689	NPC245974
Remote Similarity	0.6667	NPC325568
Remote Similarity	0.6644	NPC473922
Remote Similarity	0.6642	NPC136453
Remote Similarity	0.6621	NPC212850
Remote Similarity	0.6621	NPC189724
Remote Similarity	0.6621	NPC83289
Remote Similarity	0.6613	NPC147000
Remote Similarity	0.6613	NPC304761
Remote Similarity	0.6613	NPC226778
Remote Similarity	0.6613	NPC150254
Remote Similarity	0.6594	NPC89923
Remote Similarity	0.6594	NPC105114
Remote Similarity	0.6594	NPC71933
Remote Similarity	0.6594	NPC239990
Remote Similarity	0.6594	NPC152850
Remote Similarity	0.6567	NPC326232
Remote Similarity	0.6567	NPC321133
Remote Similarity	0.6565	NPC473507
Remote Similarity	0.656	NPC211551
Remote Similarity	0.6547	NPC469666
Remote Similarity	0.6525	NPC246079
Remote Similarity	0.6519	NPC314192
Remote Similarity	0.6508	NPC326801
Remote Similarity	0.65	NPC215351
Remote Similarity	0.65	NPC20142
Remote Similarity	0.6496	NPC211218
Remote Similarity	0.6484	NPC158854
Remote Similarity	0.6475	NPC210950
Remote Similarity	0.6475	NPC475954
Remote Similarity	0.6475	NPC199738
Remote Similarity	0.6463	NPC470925
Remote Similarity	0.6449	NPC4974
Remote Similarity	0.6434	NPC95977
Remote Similarity	0.6434	NPC132847
Remote Similarity	0.6414	NPC281104
Remote Similarity	0.6414	NPC316906
Remote Similarity	0.641	NPC304760
Remote Similarity	0.6403	NPC65310
Remote Similarity	0.6393	NPC33168
Remote Similarity	0.6387	NPC119631
Remote Similarity	0.6364	NPC58674
Remote Similarity	0.6364	NPC118419
Remote Similarity	0.6357	NPC306045
Remote Similarity	0.6357	NPC265211
Remote Similarity	0.635	NPC109151
Remote Similarity	0.6348	NPC95429
Remote Similarity	0.6345	NPC127741
Remote Similarity	0.6341	NPC303611
Remote Similarity	0.6341	NPC108606
Remote Similarity	0.6341	NPC226096
Remote Similarity	0.6341	NPC164514
Remote Similarity	0.6341	NPC290515
Remote Similarity	0.6338	NPC126859
Remote Similarity	0.6338	NPC89769
Remote Similarity	0.6338	NPC259665
Remote Similarity	0.6336	NPC153795
Remote Similarity	0.6336	NPC290353
Remote Similarity	0.6336	NPC42911
Remote Similarity	0.6331	NPC95733
Remote Similarity	0.6331	NPC62101
Remote Similarity	0.6324	NPC263835
Remote Similarity	0.6324	NPC476183
Remote Similarity	0.6316	NPC95075
Remote Similarity	0.6316	NPC90844
Remote Similarity	0.6316	NPC144863
Remote Similarity	0.6316	NPC253883
Remote Similarity	0.6306	NPC247639
Remote Similarity	0.6306	NPC25084
Remote Similarity	0.6304	NPC174977
Remote Similarity	0.6304	NPC255026
Remote Similarity	0.6303	NPC172128
Remote Similarity	0.6303	NPC240108
Remote Similarity	0.6303	NPC213156
Remote Similarity	0.6301	NPC42793
Remote Similarity	0.6301	NPC77992
Remote Similarity	0.6301	NPC167944
Remote Similarity	0.6301	NPC231884
Remote Similarity	0.6296	NPC230611
Remote Similarity	0.6294	NPC257390
Remote Similarity	0.6288	NPC474544
Remote Similarity	0.6288	NPC1986
Remote Similarity	0.6286	NPC29477
Remote Similarity	0.6284	NPC314682
Remote Similarity	0.6277	NPC476281
Remote Similarity	0.6277	NPC476184
Remote Similarity	0.6268	NPC124802
Remote Similarity	0.625	NPC43275
Remote Similarity	0.625	NPC274732
Remote Similarity	0.625	NPC92623
Remote Similarity	0.625	NPC14950
Remote Similarity	0.625	NPC135464
Remote Similarity	0.6242	NPC213206
Remote Similarity	0.6242	NPC474915
Remote Similarity	0.6242	NPC188163
Remote Similarity	0.6242	NPC328750
Remote Similarity	0.6241	NPC218323
Remote Similarity	0.6234	NPC219162
Remote Similarity	0.6234	NPC92541
Remote Similarity	0.6233	NPC11147
Remote Similarity	0.6232	NPC291027
Remote Similarity	0.6232	NPC84281
Remote Similarity	0.6232	NPC169485
Remote Similarity	0.6232	NPC213126
Remote Similarity	0.6232	NPC317474
Remote Similarity	0.622	NPC159767
Remote Similarity	0.622	NPC155506
Remote Similarity	0.622	NPC473402
Remote Similarity	0.6214	NPC474847
Remote Similarity	0.6214	NPC472165
Remote Similarity	0.6212	NPC265002
Remote Similarity	0.6211	NPC233650
Remote Similarity	0.621	NPC313918
Remote Similarity	0.6207	NPC304538
Remote Similarity	0.62	NPC266741
Remote Similarity	0.6197	NPC172403
Remote Similarity	0.6197	NPC81092
Remote Similarity	0.6197	NPC40488
Remote Similarity	0.6197	NPC103605
Remote Similarity	0.6194	NPC101139
Remote Similarity	0.6187	NPC471314
Remote Similarity	0.6187	NPC471315
Remote Similarity	0.6187	NPC476278
Remote Similarity	0.6184	NPC189908
Remote Similarity	0.6184	NPC9373
Remote Similarity	0.6174	NPC475199
Remote Similarity	0.6174	NPC283012
Remote Similarity	0.6174	NPC106313
Remote Similarity	0.6173	NPC134858
Remote Similarity	0.6173	NPC169743
Remote Similarity	0.6172	NPC154899
Remote Similarity	0.6172	NPC233396
Remote Similarity	0.6172	NPC473418
Remote Similarity	0.617	NPC136112
Remote Similarity	0.617	NPC141739
Remote Similarity	0.617	NPC320242
Remote Similarity	0.6165	NPC26524
Remote Similarity	0.6164	NPC90194
Remote Similarity	0.6164	NPC476102
Remote Similarity	0.6164	NPC273907
Remote Similarity	0.6164	NPC475598
Remote Similarity	0.6164	NPC260045
Remote Similarity	0.6164	NPC475318
Remote Similarity	0.6164	NPC474811
Remote Similarity	0.6164	NPC151706
Remote Similarity	0.6164	NPC118099
Remote Similarity	0.6164	NPC29650
Remote Similarity	0.6164	NPC474787
Remote Similarity	0.6164	NPC79465
Remote Similarity	0.6164	NPC293377
Remote Similarity	0.6164	NPC9687
Remote Similarity	0.6164	NPC76785
Remote Similarity	0.6164	NPC49577
Remote Similarity	0.6164	NPC474855
Remote Similarity	0.616	NPC472318
Remote Similarity	0.616	NPC98911
Remote Similarity	0.6159	NPC81026
Remote Similarity	0.6159	NPC128019
Remote Similarity	0.6159	NPC476567
Remote Similarity	0.6159	NPC273830
Remote Similarity	0.6159	NPC136860
Remote Similarity	0.6154	NPC58616
Remote Similarity	0.6154	NPC99482
Remote Similarity	0.6154	NPC283079
Remote Similarity	0.6154	NPC69496
Remote Similarity	0.6154	NPC475710
Remote Similarity	0.6149	NPC318591
Remote Similarity	0.6149	NPC193528
Remote Similarity	0.6149	NPC254700
Remote Similarity	0.6149	NPC231163
Remote Similarity	0.6148	NPC301651
Remote Similarity	0.6148	NPC82963
Remote Similarity	0.6148	NPC470544
Remote Similarity	0.6148	NPC473556
Remote Similarity	0.6143	NPC476260
Remote Similarity	0.6143	NPC476241
Remote Similarity	0.614	NPC164449
Remote Similarity	0.614	NPC184030
Remote Similarity	0.6139	NPC123323
Remote Similarity	0.6138	NPC245836

Drug Structure

NPD7042 OpenBabel08211711352D 33 36 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 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 -6.0622 0.5000 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 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -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 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 -3.4641 -1.0000 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 -3.4641 -3.0000 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 -6.9282 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 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 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 23 2 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 2 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 2 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 13 26 1 0 0 0 0 14 27 2 0 0 0 0 15 27 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 24 28 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001032; DNC004324
DrugBank	DB03701
ChEMBL	CHEMBL281594
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	104920; 3455
ChEBI	64089
CAS Number	67469-69-6

Drug Properties

Molecular Weight	450.25
ALogP	0.6369
MLogP	3.99
XLogP	8.278
HDA	3
HBD	0
Rotatable Bonds	12
TPSA	15.71
RO5 Violation	1