NPASS drugs

Drug Information

Drug ID:	NPD3645
Drug Name:	Org-20781
Molecular Formula:	C19H27NO3
Canonical SMILES:	CN[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O
Standard InCHI:	InChI=1S/C19H27NO3/c1-19-6-5-11-12(14(19)9-17(23)18(19)20-2)4-3-10-7-15(21)16(22)8-13(10)11/h7-8,11-12,14,17-18,20-23H,3-6,9H2,1-2H3/t11-,12+,14-,17+,18-,19-/m0/s1
Standard InCHIKey:	YVBSZXJRJYYVQR-AFKMTKAPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3645

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	148
0.1-0.2	951
0.2-0.3	2494
0.3-0.4	7534
0.4-0.5	8709
0.5-0.6	8721
0.6-0.7	2173
0.7-0.8	159
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	0.8201	NPC321402
Intermediate Similarity	0.7972	NPC323775
Intermediate Similarity	0.7972	NPC236347
Intermediate Similarity	0.7867	NPC211468
Intermediate Similarity	0.7867	NPC170170
Intermediate Similarity	0.7867	NPC219233
Intermediate Similarity	0.7823	NPC149379
Intermediate Similarity	0.7815	NPC323123
Intermediate Similarity	0.7746	NPC77569
Intermediate Similarity	0.7746	NPC142198
Intermediate Similarity	0.7714	NPC48342
Intermediate Similarity	0.7714	NPC85276
Intermediate Similarity	0.7714	NPC164649
Intermediate Similarity	0.7703	NPC300020
Intermediate Similarity	0.7703	NPC302171
Intermediate Similarity	0.7703	NPC33338
Intermediate Similarity	0.7679	NPC329969
Intermediate Similarity	0.7651	NPC321502
Intermediate Similarity	0.7569	NPC471794
Intermediate Similarity	0.7552	NPC328504
Intermediate Similarity	0.7518	NPC137096
Intermediate Similarity	0.75	NPC277669
Intermediate Similarity	0.75	NPC76213
Intermediate Similarity	0.7483	NPC118522
Intermediate Similarity	0.7483	NPC169207
Intermediate Similarity	0.7483	NPC115627
Intermediate Similarity	0.7466	NPC15127
Intermediate Similarity	0.745	NPC126859
Intermediate Similarity	0.745	NPC259665
Intermediate Similarity	0.745	NPC89769
Intermediate Similarity	0.7432	NPC8305
Intermediate Similarity	0.7432	NPC268763
Intermediate Similarity	0.7432	NPC66177
Intermediate Similarity	0.7415	NPC318965
Intermediate Similarity	0.7407	NPC477564
Intermediate Similarity	0.7407	NPC2295
Intermediate Similarity	0.7396	NPC476751
Intermediate Similarity	0.7394	NPC16030
Intermediate Similarity	0.7383	NPC124802
Intermediate Similarity	0.7381	NPC210140
Intermediate Similarity	0.7379	NPC475166
Intermediate Similarity	0.7375	NPC60538
Intermediate Similarity	0.7375	NPC207824
Intermediate Similarity	0.7353	NPC476331
Intermediate Similarity	0.7338	NPC322753
Intermediate Similarity	0.7324	NPC474358
Intermediate Similarity	0.7324	NPC137496
Intermediate Similarity	0.7324	NPC247858
Intermediate Similarity	0.7324	NPC474387
Intermediate Similarity	0.7324	NPC154511
Intermediate Similarity	0.7324	NPC257540
Intermediate Similarity	0.7324	NPC308311
Intermediate Similarity	0.7324	NPC38893
Intermediate Similarity	0.7324	NPC477137
Intermediate Similarity	0.7321	NPC35627
Intermediate Similarity	0.7321	NPC81247
Intermediate Similarity	0.7321	NPC476573
Intermediate Similarity	0.7317	NPC147091
Intermediate Similarity	0.7286	NPC146422
Intermediate Similarity	0.7279	NPC307020
Intermediate Similarity	0.7278	NPC294249
Intermediate Similarity	0.7262	NPC134858
Intermediate Similarity	0.7254	NPC10286
Intermediate Similarity	0.7254	NPC147179
Intermediate Similarity	0.7254	NPC192948
Intermediate Similarity	0.7254	NPC213
Intermediate Similarity	0.7254	NPC35797
Intermediate Similarity	0.7248	NPC322366
Intermediate Similarity	0.7241	NPC68339
Intermediate Similarity	0.7237	NPC208757
Intermediate Similarity	0.7222	NPC471671
Intermediate Similarity	0.7212	NPC37205
Intermediate Similarity	0.7212	NPC160931
Intermediate Similarity	0.7203	NPC219112
Intermediate Similarity	0.7203	NPC308828
Intermediate Similarity	0.7202	NPC233650
Intermediate Similarity	0.72	NPC30491
Intermediate Similarity	0.72	NPC476536
Intermediate Similarity	0.72	NPC40488
Intermediate Similarity	0.72	NPC262936
Intermediate Similarity	0.7193	NPC69712
Intermediate Similarity	0.7193	NPC26240
Intermediate Similarity	0.7193	NPC477562
Intermediate Similarity	0.7186	NPC249274
Intermediate Similarity	0.7186	NPC205167
Intermediate Similarity	0.7183	NPC268160
Intermediate Similarity	0.7172	NPC469644
Intermediate Similarity	0.716	NPC121275
Intermediate Similarity	0.716	NPC4138
Intermediate Similarity	0.716	NPC284183
Intermediate Similarity	0.7153	NPC477136
Intermediate Similarity	0.7153	NPC304510
Intermediate Similarity	0.7153	NPC172219
Intermediate Similarity	0.7152	NPC271808
Intermediate Similarity	0.7143	NPC179825
Intermediate Similarity	0.7143	NPC321505
Intermediate Similarity	0.7143	NPC191376
Intermediate Similarity	0.7135	NPC470324
Intermediate Similarity	0.7124	NPC312341
Intermediate Similarity	0.7123	NPC99734
Intermediate Similarity	0.7118	NPC124657
Intermediate Similarity	0.7113	NPC317869
Intermediate Similarity	0.711	NPC192135
Intermediate Similarity	0.711	NPC477020
Intermediate Similarity	0.711	NPC66341
Intermediate Similarity	0.7108	NPC186063
Intermediate Similarity	0.7103	NPC469609
Intermediate Similarity	0.7099	NPC135538
Intermediate Similarity	0.7099	NPC147390
Intermediate Similarity	0.7099	NPC246587
Intermediate Similarity	0.7099	NPC24233
Intermediate Similarity	0.7099	NPC476571
Intermediate Similarity	0.7099	NPC428
Intermediate Similarity	0.7086	NPC471077
Intermediate Similarity	0.7083	NPC92
Intermediate Similarity	0.7083	NPC469663
Intermediate Similarity	0.7078	NPC132847
Intermediate Similarity	0.7076	NPC150879
Intermediate Similarity	0.7071	NPC55617
Intermediate Similarity	0.7071	NPC62258
Intermediate Similarity	0.7063	NPC120280
Intermediate Similarity	0.7059	NPC326599
Intermediate Similarity	0.7059	NPC329595
Intermediate Similarity	0.7059	NPC2770
Intermediate Similarity	0.7059	NPC39103
Intermediate Similarity	0.7055	NPC477565
Intermediate Similarity	0.7055	NPC103379
Intermediate Similarity	0.7051	NPC252343
Intermediate Similarity	0.7042	NPC471179
Intermediate Similarity	0.7039	NPC277458
Intermediate Similarity	0.7039	NPC307050
Intermediate Similarity	0.7032	NPC227719
Intermediate Similarity	0.703	NPC133011
Intermediate Similarity	0.703	NPC82285
Intermediate Similarity	0.7025	NPC168861
Intermediate Similarity	0.7021	NPC147634
Intermediate Similarity	0.7021	NPC120982
Intermediate Similarity	0.7021	NPC174096
Intermediate Similarity	0.7021	NPC226401
Intermediate Similarity	0.7021	NPC79793
Intermediate Similarity	0.7019	NPC185838
Intermediate Similarity	0.7013	NPC78575
Intermediate Similarity	0.7012	NPC97221
Intermediate Similarity	0.7012	NPC151895
Intermediate Similarity	0.7012	NPC220858
Intermediate Similarity	0.7012	NPC192768
Intermediate Similarity	0.7012	NPC88249
Intermediate Similarity	0.7007	NPC190501
Intermediate Similarity	0.7007	NPC318552
Intermediate Similarity	0.7006	NPC477561
Intermediate Similarity	0.7006	NPC318591
Intermediate Similarity	0.7006	NPC476574
Intermediate Similarity	0.7006	NPC476699
Intermediate Similarity	0.7006	NPC231163
Intermediate Similarity	0.7006	NPC155442
Intermediate Similarity	0.7006	NPC312918
Intermediate Similarity	0.7	NPC11554
Intermediate Similarity	0.7	NPC293871
Intermediate Similarity	0.7	NPC35212
Intermediate Similarity	0.7	NPC124433
Remote Similarity	0.6994	NPC109925
Remote Similarity	0.6986	NPC154030
Remote Similarity	0.6982	NPC166014
Remote Similarity	0.6982	NPC27410
Remote Similarity	0.6982	NPC226428
Remote Similarity	0.6981	NPC323204
Remote Similarity	0.6978	NPC477814
Remote Similarity	0.6972	NPC260323
Remote Similarity	0.6972	NPC176279
Remote Similarity	0.6972	NPC179002
Remote Similarity	0.6972	NPC187583
Remote Similarity	0.6972	NPC257430
Remote Similarity	0.6968	NPC59239
Remote Similarity	0.6966	NPC476575
Remote Similarity	0.6964	NPC79328
Remote Similarity	0.6962	NPC150712
Remote Similarity	0.6957	NPC252133
Remote Similarity	0.6957	NPC310621
Remote Similarity	0.6954	NPC475215
Remote Similarity	0.6954	NPC29008
Remote Similarity	0.6954	NPC228771
Remote Similarity	0.6954	NPC108434
Remote Similarity	0.6954	NPC266705
Remote Similarity	0.695	NPC228343
Remote Similarity	0.695	NPC254833
Remote Similarity	0.6949	NPC474507
Remote Similarity	0.6949	NPC99179
Remote Similarity	0.6948	NPC99795
Remote Similarity	0.6944	NPC142599
Remote Similarity	0.6943	NPC103082
Remote Similarity	0.6939	NPC268572
Remote Similarity	0.6937	NPC473612
Remote Similarity	0.6936	NPC164429
Remote Similarity	0.6933	NPC13020
Remote Similarity	0.6933	NPC476151
Remote Similarity	0.6933	NPC140359
Remote Similarity	0.6932	NPC173416
Remote Similarity	0.6932	NPC148709
Remote Similarity	0.6932	NPC476577
Remote Similarity	0.6928	NPC201069

Drug Structure

NPD3645 OpenBabel08211703112D 27 30 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -2.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -2.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 -0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 -0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -0.9744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8452 -1.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5348 -1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2234 -2.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8449 0.4875 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 -0.8451 1.4619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 -2.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -0.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 0.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 1.8581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -2.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -0.0041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -0.3018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 5 6 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 11 5 1 6 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 4 1 1 0 0 0 12 14 1 0 0 0 0 14 19 1 6 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 1 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 19 1 1 6 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003607
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	317.20
ALogP	-1.0107
MLogP	3.11
XLogP	3.623
HDA	2
HBD	4
Rotatable Bonds	6
TPSA	72.72
RO5 Violation	0