NPASS drugs

Drug Information

Drug ID:	NPD3647
Drug Name:
Molecular Formula:	C19H27NO4
Canonical SMILES:	CNC1CCc2c(C1)ccc(c2OC(=O)C(C)C)OC(=O)C(C)C
Standard InCHI:	InChI=1S/C19H27NO4/c1-11(2)18(21)23-16-9-6-13-10-14(20-5)7-8-15(13)17(16)24-19(22)12(3)4/h6,9,11-12,14,20H,7-8,10H2,1-5H3
Standard InCHIKey:	OMMYLOLVPCCZQZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3647

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	1022
0.2-0.3	3436
0.3-0.4	9523
0.4-0.5	3115
0.5-0.6	8809
0.6-0.7	4376
0.7-0.8	447
0.8-0.85	5
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	0.8143	NPC298486
Intermediate Similarity	0.8108	NPC253429
Intermediate Similarity	0.8038	NPC126519
Intermediate Similarity	0.8038	NPC203784
Intermediate Similarity	0.8038	NPC170503
Intermediate Similarity	0.7947	NPC323204
Intermediate Similarity	0.7943	NPC211992
Intermediate Similarity	0.7885	NPC207824
Intermediate Similarity	0.7885	NPC60538
Intermediate Similarity	0.7838	NPC160692
Intermediate Similarity	0.7829	NPC188163
Intermediate Similarity	0.7829	NPC213206
Intermediate Similarity	0.7829	NPC328750
Intermediate Similarity	0.7829	NPC474915
Intermediate Similarity	0.7821	NPC7467
Intermediate Similarity	0.7812	NPC180756
Intermediate Similarity	0.7812	NPC323443
Intermediate Similarity	0.7806	NPC473934
Intermediate Similarity	0.7805	NPC304659
Intermediate Similarity	0.7805	NPC86144
Intermediate Similarity	0.7799	NPC2295
Intermediate Similarity	0.7799	NPC477564
Intermediate Similarity	0.7791	NPC475393
Intermediate Similarity	0.7785	NPC277669
Intermediate Similarity	0.7785	NPC76213
Intermediate Similarity	0.7763	NPC314682
Intermediate Similarity	0.7756	NPC16107
Intermediate Similarity	0.7756	NPC51957
Intermediate Similarity	0.7756	NPC210437
Intermediate Similarity	0.7756	NPC106295
Intermediate Similarity	0.7756	NPC476144
Intermediate Similarity	0.775	NPC80129
Intermediate Similarity	0.775	NPC187022
Intermediate Similarity	0.7736	NPC114124
Intermediate Similarity	0.7714	NPC120075
Intermediate Similarity	0.7712	NPC66518
Intermediate Similarity	0.7708	NPC470887
Intermediate Similarity	0.7702	NPC190931
Intermediate Similarity	0.7697	NPC476573
Intermediate Similarity	0.7697	NPC35627
Intermediate Similarity	0.7697	NPC81247
Intermediate Similarity	0.7683	NPC189470
Intermediate Similarity	0.7677	NPC294249
Intermediate Similarity	0.7673	NPC81733
Intermediate Similarity	0.7673	NPC85747
Intermediate Similarity	0.7673	NPC326316
Intermediate Similarity	0.7673	NPC8337
Intermediate Similarity	0.7665	NPC6152
Intermediate Similarity	0.7651	NPC204947
Intermediate Similarity	0.7636	NPC2770
Intermediate Similarity	0.7636	NPC39103
Intermediate Similarity	0.7635	NPC262641
Intermediate Similarity	0.7633	NPC329969
Intermediate Similarity	0.7632	NPC231163
Intermediate Similarity	0.7632	NPC318591
Intermediate Similarity	0.7619	NPC227683
Intermediate Similarity	0.7616	NPC11147
Intermediate Similarity	0.7613	NPC476567
Intermediate Similarity	0.7613	NPC136860
Intermediate Similarity	0.7613	NPC128019
Intermediate Similarity	0.7595	NPC475959
Intermediate Similarity	0.7593	NPC146288
Intermediate Similarity	0.7574	NPC66341
Intermediate Similarity	0.7574	NPC192135
Intermediate Similarity	0.7574	NPC477020
Intermediate Similarity	0.7566	NPC231884
Intermediate Similarity	0.7566	NPC167944
Intermediate Similarity	0.7566	NPC42793
Intermediate Similarity	0.7561	NPC475780
Intermediate Similarity	0.756	NPC477562
Intermediate Similarity	0.756	NPC69712
Intermediate Similarity	0.756	NPC26240
Intermediate Similarity	0.7546	NPC476572
Intermediate Similarity	0.7535	NPC159916
Intermediate Similarity	0.7532	NPC476151
Intermediate Similarity	0.7531	NPC325871
Intermediate Similarity	0.7531	NPC216459
Intermediate Similarity	0.7531	NPC41178
Intermediate Similarity	0.7531	NPC138487
Intermediate Similarity	0.7531	NPC99659
Intermediate Similarity	0.753	NPC255607
Intermediate Similarity	0.753	NPC3375
Intermediate Similarity	0.7517	NPC160193
Intermediate Similarity	0.7516	NPC145304
Intermediate Similarity	0.7516	NPC185838
Intermediate Similarity	0.7515	NPC475215
Intermediate Similarity	0.7515	NPC108434
Intermediate Similarity	0.75	NPC291847
Intermediate Similarity	0.75	NPC475479
Intermediate Similarity	0.75	NPC243454
Intermediate Similarity	0.75	NPC172403
Intermediate Similarity	0.75	NPC220961
Intermediate Similarity	0.7485	NPC124657
Intermediate Similarity	0.7485	NPC25084
Intermediate Similarity	0.7485	NPC247639
Intermediate Similarity	0.7484	NPC476571
Intermediate Similarity	0.7484	NPC147390
Intermediate Similarity	0.7484	NPC135538
Intermediate Similarity	0.7484	NPC428
Intermediate Similarity	0.7484	NPC246587
Intermediate Similarity	0.7484	NPC24233
Intermediate Similarity	0.747	NPC124433
Intermediate Similarity	0.747	NPC293871
Intermediate Similarity	0.7469	NPC475557
Intermediate Similarity	0.7458	NPC475754
Intermediate Similarity	0.7457	NPC474506
Intermediate Similarity	0.7457	NPC32413
Intermediate Similarity	0.7457	NPC115906
Intermediate Similarity	0.7457	NPC239584
Intermediate Similarity	0.7456	NPC152212
Intermediate Similarity	0.7455	NPC160298
Intermediate Similarity	0.7455	NPC266753
Intermediate Similarity	0.7455	NPC158900
Intermediate Similarity	0.7455	NPC477559
Intermediate Similarity	0.7455	NPC232924
Intermediate Similarity	0.7455	NPC306902
Intermediate Similarity	0.7442	NPC23219
Intermediate Similarity	0.7438	NPC477565
Intermediate Similarity	0.7438	NPC103379
Intermediate Similarity	0.7438	NPC211296
Intermediate Similarity	0.7429	NPC303522
Intermediate Similarity	0.7425	NPC121275
Intermediate Similarity	0.7425	NPC284183
Intermediate Similarity	0.7425	NPC4138
Intermediate Similarity	0.7423	NPC204828
Intermediate Similarity	0.7423	NPC184026
Intermediate Similarity	0.7423	NPC278799
Intermediate Similarity	0.7423	NPC207757
Intermediate Similarity	0.7423	NPC39701
Intermediate Similarity	0.7423	NPC110416
Intermediate Similarity	0.7423	NPC189266
Intermediate Similarity	0.7423	NPC172765
Intermediate Similarity	0.7423	NPC249797
Intermediate Similarity	0.7423	NPC469817
Intermediate Similarity	0.7423	NPC5238
Intermediate Similarity	0.7423	NPC127674
Intermediate Similarity	0.7423	NPC2413
Intermediate Similarity	0.7423	NPC295691
Intermediate Similarity	0.7423	NPC193949
Intermediate Similarity	0.7423	NPC276588
Intermediate Similarity	0.7423	NPC54379
Intermediate Similarity	0.7421	NPC191376
Intermediate Similarity	0.7421	NPC321505
Intermediate Similarity	0.7421	NPC179825
Intermediate Similarity	0.7417	NPC118419
Intermediate Similarity	0.7399	NPC474507
Intermediate Similarity	0.7399	NPC470879
Intermediate Similarity	0.7399	NPC258695
Intermediate Similarity	0.7399	NPC267408
Intermediate Similarity	0.7396	NPC475845
Intermediate Similarity	0.7396	NPC241055
Intermediate Similarity	0.7384	NPC112575
Intermediate Similarity	0.7384	NPC241704
Intermediate Similarity	0.7381	NPC24264
Intermediate Similarity	0.7381	NPC286790
Intermediate Similarity	0.7381	NPC188120
Intermediate Similarity	0.7381	NPC53146
Intermediate Similarity	0.7381	NPC476432
Intermediate Similarity	0.7378	NPC31311
Intermediate Similarity	0.7378	NPC234392
Intermediate Similarity	0.7374	NPC469816
Intermediate Similarity	0.7374	NPC469815
Intermediate Similarity	0.7372	NPC204546
Intermediate Similarity	0.7371	NPC135772
Intermediate Similarity	0.7356	NPC476574
Intermediate Similarity	0.7356	NPC312918
Intermediate Similarity	0.7356	NPC477561
Intermediate Similarity	0.7356	NPC155442
Intermediate Similarity	0.7355	NPC210086
Intermediate Similarity	0.7353	NPC474708
Intermediate Similarity	0.7351	NPC476570
Intermediate Similarity	0.7349	NPC166014
Intermediate Similarity	0.7349	NPC226428
Intermediate Similarity	0.7349	NPC27410
Intermediate Similarity	0.7347	NPC13020
Intermediate Similarity	0.7347	NPC140359
Intermediate Similarity	0.7347	NPC279379
Intermediate Similarity	0.7346	NPC218575
Intermediate Similarity	0.7346	NPC476579
Intermediate Similarity	0.7341	NPC121400
Intermediate Similarity	0.7337	NPC57812
Intermediate Similarity	0.7337	NPC474324
Intermediate Similarity	0.7337	NPC247389
Intermediate Similarity	0.7333	NPC474623
Intermediate Similarity	0.7333	NPC474651
Intermediate Similarity	0.733	NPC214629
Intermediate Similarity	0.7326	NPC477558
Intermediate Similarity	0.7321	NPC167546
Intermediate Similarity	0.7321	NPC16805
Intermediate Similarity	0.7321	NPC302527
Intermediate Similarity	0.7321	NPC225774
Intermediate Similarity	0.7317	NPC93593
Intermediate Similarity	0.7315	NPC301713
Intermediate Similarity	0.7314	NPC275132
Intermediate Similarity	0.7305	NPC26524
Intermediate Similarity	0.7303	NPC281581
Intermediate Similarity	0.7301	NPC233029
Intermediate Similarity	0.7301	NPC470924
Intermediate Similarity	0.7301	NPC210148
Intermediate Similarity	0.7299	NPC32154

Drug Structure

NPD3647 OpenBabel08211703112D 25 26 0 0 1 0 0 0 0 0999 V2000 -3.4641 -2.0000 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 0.0000 3.0000 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 -3.0000 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 2.5981 -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 -0.8660 -1.5000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 2.5981 -1.5000 0.0000 C 0 0 3 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 0.0000 0.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 20 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001242
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	219049
ChEBI
CAS Number

Drug Properties

Molecular Weight	333.19
ALogP	0.7547
MLogP	3
XLogP	3.335
HDA	3
HBD	1
Rotatable Bonds	12
TPSA	64.63
RO5 Violation	0