NPASS drugs

Drug Information

Drug ID:	NPD3141
Drug Name:	BF-388
Molecular Formula:	C18H27NO2
Canonical SMILES:	O=C1CCCN1c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Standard InCHI:	InChI=1S/C18H27NO2/c1-17(2,3)13-10-12(19-9-7-8-15(19)20)11-14(16(13)21)18(4,5)6/h10-11,21H,7-9H2,1-6H3
Standard InCHIKey:	OWJSEESROFTAQV-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3141

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	157
0.1-0.2	1032
0.2-0.3	4418
0.3-0.4	8256
0.4-0.5	11138
0.5-0.6	5340
0.6-0.7	527
0.7-0.8	22
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	0.7548	NPC146370
Intermediate Similarity	0.75	NPC204156
Intermediate Similarity	0.75	NPC315051
Intermediate Similarity	0.7455	NPC33507
Intermediate Similarity	0.7453	NPC469428
Intermediate Similarity	0.7423	NPC199737
Intermediate Similarity	0.7415	NPC17374
Intermediate Similarity	0.7378	NPC292143
Intermediate Similarity	0.7378	NPC139506
Intermediate Similarity	0.7365	NPC126676
Intermediate Similarity	0.7365	NPC469671
Intermediate Similarity	0.7234	NPC222982
Intermediate Similarity	0.7229	NPC471124
Intermediate Similarity	0.7195	NPC471122
Intermediate Similarity	0.7161	NPC150712
Intermediate Similarity	0.716	NPC112336
Intermediate Similarity	0.716	NPC474814
Intermediate Similarity	0.711	NPC39822
Intermediate Similarity	0.7079	NPC5630
Intermediate Similarity	0.7056	NPC470485
Intermediate Similarity	0.7006	NPC230942
Intermediate Similarity	0.7006	NPC315498
Remote Similarity	0.6957	NPC212799
Remote Similarity	0.6944	NPC470483
Remote Similarity	0.6937	NPC125852
Remote Similarity	0.6923	NPC70172
Remote Similarity	0.6901	NPC471778
Remote Similarity	0.6897	NPC477187
Remote Similarity	0.6885	NPC303214
Remote Similarity	0.6875	NPC323798
Remote Similarity	0.6872	NPC21425
Remote Similarity	0.6871	NPC144691
Remote Similarity	0.6867	NPC171372
Remote Similarity	0.6864	NPC313757
Remote Similarity	0.686	NPC85482
Remote Similarity	0.6857	NPC94174
Remote Similarity	0.6845	NPC315368
Remote Similarity	0.6842	NPC207873
Remote Similarity	0.6842	NPC100573
Remote Similarity	0.6839	NPC129624
Remote Similarity	0.6828	NPC127178
Remote Similarity	0.6821	NPC477185
Remote Similarity	0.6821	NPC250476
Remote Similarity	0.6805	NPC191863
Remote Similarity	0.6805	NPC133470
Remote Similarity	0.6805	NPC472117
Remote Similarity	0.6805	NPC289776
Remote Similarity	0.6792	NPC22082
Remote Similarity	0.6792	NPC186284
Remote Similarity	0.6765	NPC204867
Remote Similarity	0.6761	NPC474815
Remote Similarity	0.6758	NPC203628
Remote Similarity	0.6753	NPC231382
Remote Similarity	0.6752	NPC109580
Remote Similarity	0.675	NPC470090
Remote Similarity	0.6743	NPC225857
Remote Similarity	0.6738	NPC138830
Remote Similarity	0.6721	NPC473004
Remote Similarity	0.6709	NPC316574
Remote Similarity	0.6708	NPC308197
Remote Similarity	0.6706	NPC476231
Remote Similarity	0.6705	NPC469915
Remote Similarity	0.6703	NPC474059
Remote Similarity	0.6702	NPC232600
Remote Similarity	0.6687	NPC251439
Remote Similarity	0.6685	NPC116096
Remote Similarity	0.6684	NPC470484
Remote Similarity	0.6667	NPC29285
Remote Similarity	0.6647	NPC309531
Remote Similarity	0.6647	NPC472102
Remote Similarity	0.663	NPC276674
Remote Similarity	0.663	NPC33902
Remote Similarity	0.6629	NPC271792
Remote Similarity	0.6612	NPC174629
Remote Similarity	0.6612	NPC473569
Remote Similarity	0.6608	NPC472120
Remote Similarity	0.6608	NPC472101
Remote Similarity	0.6606	NPC242000
Remote Similarity	0.6603	NPC257390
Remote Similarity	0.6596	NPC317727
Remote Similarity	0.6591	NPC470548
Remote Similarity	0.6581	NPC283079
Remote Similarity	0.6575	NPC473007
Remote Similarity	0.6557	NPC128751
Remote Similarity	0.6557	NPC320088
Remote Similarity	0.6557	NPC246700
Remote Similarity	0.655	NPC201424
Remote Similarity	0.6549	NPC76327
Remote Similarity	0.6541	NPC204970
Remote Similarity	0.6538	NPC120251
Remote Similarity	0.6538	NPC314098
Remote Similarity	0.6536	NPC166169
Remote Similarity	0.6532	NPC472106
Remote Similarity	0.6522	NPC474904
Remote Similarity	0.6522	NPC472243
Remote Similarity	0.6522	NPC469497
Remote Similarity	0.6522	NPC106833
Remote Similarity	0.6519	NPC302235
Remote Similarity	0.6516	NPC268763
Remote Similarity	0.6516	NPC66177
Remote Similarity	0.6516	NPC8305
Remote Similarity	0.65	NPC242159
Remote Similarity	0.65	NPC166667
Remote Similarity	0.65	NPC313694
Remote Similarity	0.6495	NPC90185
Remote Similarity	0.6494	NPC472114
Remote Similarity	0.6494	NPC472115
Remote Similarity	0.6491	NPC301163
Remote Similarity	0.6489	NPC161804
Remote Similarity	0.6489	NPC316282
Remote Similarity	0.6482	NPC126556
Remote Similarity	0.6478	NPC473360
Remote Similarity	0.6474	NPC67904
Remote Similarity	0.6471	NPC243626
Remote Similarity	0.6471	NPC230313
Remote Similarity	0.6468	NPC10653
Remote Similarity	0.6468	NPC318525
Remote Similarity	0.6467	NPC477186
Remote Similarity	0.6464	NPC99723
Remote Similarity	0.6463	NPC297322
Remote Similarity	0.646	NPC315224
Remote Similarity	0.6455	NPC100863
Remote Similarity	0.6455	NPC17677
Remote Similarity	0.6453	NPC93653
Remote Similarity	0.6453	NPC68650
Remote Similarity	0.6452	NPC476353
Remote Similarity	0.6452	NPC218323
Remote Similarity	0.6448	NPC150308
Remote Similarity	0.6447	NPC10732
Remote Similarity	0.6446	NPC254798
Remote Similarity	0.6441	NPC471294
Remote Similarity	0.6441	NPC96901
Remote Similarity	0.644	NPC471489
Remote Similarity	0.6433	NPC113946
Remote Similarity	0.6432	NPC105055
Remote Similarity	0.6432	NPC473008
Remote Similarity	0.6432	NPC22689
Remote Similarity	0.6429	NPC154602
Remote Similarity	0.6425	NPC285941
Remote Similarity	0.6424	NPC16188
Remote Similarity	0.642	NPC476989
Remote Similarity	0.642	NPC181526
Remote Similarity	0.6416	NPC286871
Remote Similarity	0.6416	NPC176983
Remote Similarity	0.6416	NPC475983
Remote Similarity	0.6415	NPC184437
Remote Similarity	0.6402	NPC153042
Remote Similarity	0.64	NPC228515
Remote Similarity	0.6395	NPC36495
Remote Similarity	0.6393	NPC322621
Remote Similarity	0.6392	NPC313466
Remote Similarity	0.6391	NPC285381
Remote Similarity	0.6389	NPC321211
Remote Similarity	0.6375	NPC76785
Remote Similarity	0.6375	NPC293377
Remote Similarity	0.6375	NPC476102
Remote Similarity	0.6375	NPC474811
Remote Similarity	0.6375	NPC474787
Remote Similarity	0.6375	NPC118099
Remote Similarity	0.6375	NPC9687
Remote Similarity	0.6375	NPC273907
Remote Similarity	0.6375	NPC474855
Remote Similarity	0.6375	NPC151706
Remote Similarity	0.6375	NPC475318
Remote Similarity	0.6375	NPC49577
Remote Similarity	0.6375	NPC90194
Remote Similarity	0.6375	NPC475598
Remote Similarity	0.6375	NPC260045
Remote Similarity	0.6375	NPC79465
Remote Similarity	0.6369	NPC124802
Remote Similarity	0.6369	NPC475607
Remote Similarity	0.6364	NPC470481
Remote Similarity	0.6364	NPC470482
Remote Similarity	0.6364	NPC159815
Remote Similarity	0.6364	NPC119722
Remote Similarity	0.6359	NPC171171
Remote Similarity	0.6358	NPC27904
Remote Similarity	0.6358	NPC143457
Remote Similarity	0.6358	NPC469560
Remote Similarity	0.6357	NPC289381
Remote Similarity	0.6357	NPC155847
Remote Similarity	0.6354	NPC298320
Remote Similarity	0.635	NPC289769
Remote Similarity	0.635	NPC234772
Remote Similarity	0.6345	NPC269449
Remote Similarity	0.6343	NPC471178
Remote Similarity	0.6341	NPC472241
Remote Similarity	0.634	NPC14339
Remote Similarity	0.6337	NPC104345
Remote Similarity	0.6337	NPC288110
Remote Similarity	0.6337	NPC153694
Remote Similarity	0.6337	NPC211525
Remote Similarity	0.6335	NPC471123
Remote Similarity	0.6333	NPC127082
Remote Similarity	0.6333	NPC474081
Remote Similarity	0.6332	NPC74562
Remote Similarity	0.6332	NPC316181
Remote Similarity	0.6332	NPC151781
Remote Similarity	0.6331	NPC56685
Remote Similarity	0.633	NPC203972

Drug Structure

NPD3141 OpenBabel08211702562D 22 23 0 0 0 0 0 0 0 0999 V2000 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -0.8660 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 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 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 -0.8660 0.5000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 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 -1.7321 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006738
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	289.20
ALogP	1.7757
MLogP	3.11
XLogP	4.789
HDA	2
HBD	1
Rotatable Bonds	10
TPSA	40.54
RO5 Violation	0