NPASS drugs

Drug Information

Drug ID:	NPD4230
Drug Name:
Molecular Formula:	C20H31NO
Canonical SMILES:	CN(CCO[C@@]1(C[C@@H]2C([C@@]1(C)CC2)(C)C)c1ccccc1)C
Standard InCHI:	InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1
Standard InCHIKey:	QOBGWWQAMAPULA-RLLQIKCJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4230

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	126
0.1-0.2	1031
0.2-0.3	1692
0.3-0.4	6465
0.4-0.5	13948
0.5-0.6	6923
0.6-0.7	694
0.7-0.8	11
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	0.7946	NPC316797
Intermediate Similarity	0.7788	NPC245927
Intermediate Similarity	0.7317	NPC169616
Intermediate Similarity	0.7266	NPC316896
Intermediate Similarity	0.7227	NPC471133
Intermediate Similarity	0.7143	NPC315794
Intermediate Similarity	0.7113	NPC44649
Intermediate Similarity	0.7054	NPC233923
Intermediate Similarity	0.7054	NPC146673
Intermediate Similarity	0.7037	NPC288290
Intermediate Similarity	0.7008	NPC33900
Remote Similarity	0.6977	NPC238582
Remote Similarity	0.6972	NPC473922
Remote Similarity	0.6891	NPC289117
Remote Similarity	0.6884	NPC132847
Remote Similarity	0.688	NPC269340
Remote Similarity	0.6855	NPC24777
Remote Similarity	0.6833	NPC154905
Remote Similarity	0.6833	NPC60373
Remote Similarity	0.6829	NPC27252
Remote Similarity	0.6829	NPC472979
Remote Similarity	0.6829	NPC472980
Remote Similarity	0.6812	NPC3202
Remote Similarity	0.6803	NPC243601
Remote Similarity	0.6783	NPC79917
Remote Similarity	0.6781	NPC476757
Remote Similarity	0.6777	NPC19856
Remote Similarity	0.6759	NPC475578
Remote Similarity	0.6759	NPC328824
Remote Similarity	0.675	NPC228400
Remote Similarity	0.675	NPC214200
Remote Similarity	0.6744	NPC472862
Remote Similarity	0.6739	NPC72915
Remote Similarity	0.6739	NPC470278
Remote Similarity	0.6727	NPC106313
Remote Similarity	0.6721	NPC56168
Remote Similarity	0.6711	NPC235460
Remote Similarity	0.6692	NPC45794
Remote Similarity	0.6692	NPC109151
Remote Similarity	0.6691	NPC474200
Remote Similarity	0.669	NPC476699
Remote Similarity	0.6667	NPC469719
Remote Similarity	0.6667	NPC68339
Remote Similarity	0.6667	NPC321133
Remote Similarity	0.6643	NPC325568
Remote Similarity	0.6641	NPC48342
Remote Similarity	0.6641	NPC164649
Remote Similarity	0.6641	NPC254233
Remote Similarity	0.664	NPC64586
Remote Similarity	0.664	NPC64642
Remote Similarity	0.664	NPC149455
Remote Similarity	0.664	NPC472982
Remote Similarity	0.6639	NPC24327
Remote Similarity	0.6639	NPC12870
Remote Similarity	0.6637	NPC243166
Remote Similarity	0.6617	NPC328504
Remote Similarity	0.6615	NPC154511
Remote Similarity	0.6615	NPC474387
Remote Similarity	0.6615	NPC137496
Remote Similarity	0.6615	NPC474358
Remote Similarity	0.6615	NPC257540
Remote Similarity	0.6615	NPC247858
Remote Similarity	0.6615	NPC312105
Remote Similarity	0.6613	NPC310456
Remote Similarity	0.6609	NPC1793
Remote Similarity	0.66	NPC275839
Remote Similarity	0.6599	NPC478264
Remote Similarity	0.6593	NPC255253
Remote Similarity	0.6589	NPC473869
Remote Similarity	0.6589	NPC221275
Remote Similarity	0.6581	NPC314690
Remote Similarity	0.6575	NPC191387
Remote Similarity	0.6575	NPC131966
Remote Similarity	0.6567	NPC475839
Remote Similarity	0.6562	NPC128368
Remote Similarity	0.6562	NPC228452
Remote Similarity	0.6555	NPC21959
Remote Similarity	0.6554	NPC478263
Remote Similarity	0.6549	NPC474354
Remote Similarity	0.6547	NPC475508
Remote Similarity	0.6547	NPC266868
Remote Similarity	0.6541	NPC99734
Remote Similarity	0.6525	NPC472656
Remote Similarity	0.6525	NPC90693
Remote Similarity	0.6525	NPC64897
Remote Similarity	0.6522	NPC304760
Remote Similarity	0.6508	NPC306295
Remote Similarity	0.6507	NPC475135
Remote Similarity	0.6496	NPC470765
Remote Similarity	0.6496	NPC124030
Remote Similarity	0.6491	NPC474211
Remote Similarity	0.6491	NPC93843
Remote Similarity	0.6486	NPC165212
Remote Similarity	0.6484	NPC322753
Remote Similarity	0.6484	NPC470723
Remote Similarity	0.6479	NPC203486
Remote Similarity	0.6471	NPC217801
Remote Similarity	0.6471	NPC307139
Remote Similarity	0.6466	NPC220893
Remote Similarity	0.6462	NPC474095
Remote Similarity	0.646	NPC168855
Remote Similarity	0.646	NPC95429
Remote Similarity	0.6458	NPC262324
Remote Similarity	0.6458	NPC243893
Remote Similarity	0.6449	NPC470753
Remote Similarity	0.6449	NPC51292
Remote Similarity	0.6449	NPC5486
Remote Similarity	0.6449	NPC473220
Remote Similarity	0.6449	NPC472706
Remote Similarity	0.6446	NPC313918
Remote Similarity	0.6446	NPC470161
Remote Similarity	0.6444	NPC77569
Remote Similarity	0.6444	NPC142198
Remote Similarity	0.6439	NPC84129
Remote Similarity	0.6434	NPC471864
Remote Similarity	0.6429	NPC42234
Remote Similarity	0.6429	NPC82712
Remote Similarity	0.6429	NPC147561
Remote Similarity	0.6423	NPC327226
Remote Similarity	0.6423	NPC265413
Remote Similarity	0.6423	NPC10154
Remote Similarity	0.6418	NPC238861
Remote Similarity	0.6418	NPC135467
Remote Similarity	0.6418	NPC260832
Remote Similarity	0.6418	NPC77000
Remote Similarity	0.641	NPC476750
Remote Similarity	0.6404	NPC58616
Remote Similarity	0.6403	NPC40488
Remote Similarity	0.6397	NPC152946
Remote Similarity	0.6397	NPC472703
Remote Similarity	0.6396	NPC328178
Remote Similarity	0.6391	NPC473860
Remote Similarity	0.637	NPC475651
Remote Similarity	0.637	NPC476184
Remote Similarity	0.637	NPC79921
Remote Similarity	0.637	NPC50872
Remote Similarity	0.637	NPC476281
Remote Similarity	0.6364	NPC470820
Remote Similarity	0.6364	NPC324898
Remote Similarity	0.6364	NPC329913
Remote Similarity	0.6364	NPC298547
Remote Similarity	0.6364	NPC242764
Remote Similarity	0.6364	NPC105141
Remote Similarity	0.6364	NPC126516
Remote Similarity	0.6364	NPC471911
Remote Similarity	0.6364	NPC48929
Remote Similarity	0.6364	NPC134937
Remote Similarity	0.6364	NPC324602
Remote Similarity	0.6364	NPC4242
Remote Similarity	0.6358	NPC470274
Remote Similarity	0.6357	NPC281499
Remote Similarity	0.635	NPC472704
Remote Similarity	0.6349	NPC30416
Remote Similarity	0.6345	NPC475373
Remote Similarity	0.6343	NPC470814
Remote Similarity	0.6339	NPC133050
Remote Similarity	0.6338	NPC477360
Remote Similarity	0.6338	NPC233692
Remote Similarity	0.6338	NPC239358
Remote Similarity	0.6338	NPC233860
Remote Similarity	0.6331	NPC253681
Remote Similarity	0.6329	NPC471396
Remote Similarity	0.6328	NPC273837
Remote Similarity	0.6328	NPC292758
Remote Similarity	0.6328	NPC65855
Remote Similarity	0.6327	NPC221134
Remote Similarity	0.6327	NPC164743
Remote Similarity	0.6324	NPC475166
Remote Similarity	0.632	NPC147000
Remote Similarity	0.632	NPC304761
Remote Similarity	0.632	NPC150254
Remote Similarity	0.632	NPC226778
Remote Similarity	0.6319	NPC149401
Remote Similarity	0.6319	NPC478140
Remote Similarity	0.6319	NPC11266
Remote Similarity	0.6319	NPC200154
Remote Similarity	0.6319	NPC279637
Remote Similarity	0.6316	NPC25648
Remote Similarity	0.6316	NPC304538
Remote Similarity	0.6312	NPC49272
Remote Similarity	0.6312	NPC272946
Remote Similarity	0.6309	NPC471139
Remote Similarity	0.6308	NPC228425
Remote Similarity	0.6304	NPC248557
Remote Similarity	0.6301	NPC239770
Remote Similarity	0.6296	NPC473243
Remote Similarity	0.6296	NPC476183
Remote Similarity	0.6294	NPC472248
Remote Similarity	0.6294	NPC85595
Remote Similarity	0.6294	NPC321502
Remote Similarity	0.6293	NPC89377
Remote Similarity	0.629	NPC252105
Remote Similarity	0.6288	NPC283169
Remote Similarity	0.6286	NPC472707
Remote Similarity	0.6286	NPC66177
Remote Similarity	0.6286	NPC8305
Remote Similarity	0.6286	NPC268763
Remote Similarity	0.628	NPC203005
Remote Similarity	0.6279	NPC133308
Remote Similarity	0.6277	NPC297057

Drug Structure

NPD4230 OpenBabel08211704332D 22 24 0 0 1 0 0 0 0 0999 V2000 0.3165 0.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3456 -1.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 4.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 4.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -1.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 0.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 0.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -0.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 2.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 0.9444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5505 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -0.7506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8938 3.8200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 1.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 17 11 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 20 22 1 1 0 0 0 M END $$$$

External Identifiers

TTD	DIB009552
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	119590
ChEBI
CAS Number

Drug Properties

Molecular Weight	301.24
ALogP	1.0627
MLogP	3.44
XLogP	6.008
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	12.47
RO5 Violation	1