NPASS drugs

Drug Information

Drug ID:	NPD2688
Drug Name:
Molecular Formula:	C17H29NO
Canonical SMILES:	CCNCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Standard InCHI:	InChI=1S/C17H29NO/c1-8-18-11-12-9-13(16(2,3)4)15(19)14(10-12)17(5,6)7/h9-10,18-19H,8,11H2,1-7H3
Standard InCHIKey:	WQNYIWJBDGLKEB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2688

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	146
0.1-0.2	995
0.2-0.3	4099
0.3-0.4	8484
0.4-0.5	8388
0.5-0.6	7296
0.6-0.7	1345
0.7-0.8	137
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	0.7913	NPC29601
Intermediate Similarity	0.7907	NPC318965
Intermediate Similarity	0.7876	NPC144682
Intermediate Similarity	0.784	NPC85276
Intermediate Similarity	0.7826	NPC125732
Intermediate Similarity	0.782	NPC300020
Intermediate Similarity	0.782	NPC302171
Intermediate Similarity	0.782	NPC33338
Intermediate Similarity	0.7759	NPC155847
Intermediate Similarity	0.7759	NPC225506
Intermediate Similarity	0.7759	NPC289381
Intermediate Similarity	0.7742	NPC10286
Intermediate Similarity	0.7742	NPC213
Intermediate Similarity	0.7737	NPC219233
Intermediate Similarity	0.7737	NPC211468
Intermediate Similarity	0.7737	NPC170170
Intermediate Similarity	0.7687	NPC208757
Intermediate Similarity	0.7687	NPC149379
Intermediate Similarity	0.7681	NPC323123
Intermediate Similarity	0.7672	NPC252821
Intermediate Similarity	0.7672	NPC122005
Intermediate Similarity	0.7632	NPC289769
Intermediate Similarity	0.7627	NPC68055
Intermediate Similarity	0.7619	NPC137096
Intermediate Similarity	0.7519	NPC268763
Intermediate Similarity	0.7519	NPC66177
Intermediate Similarity	0.7519	NPC8305
Intermediate Similarity	0.75	NPC99557
Intermediate Similarity	0.75	NPC219286
Intermediate Similarity	0.748	NPC474149
Intermediate Similarity	0.745	NPC79328
Intermediate Similarity	0.7438	NPC231705
Intermediate Similarity	0.7436	NPC77492
Intermediate Similarity	0.7434	NPC70436
Intermediate Similarity	0.7414	NPC8392
Intermediate Similarity	0.7398	NPC258056
Intermediate Similarity	0.7398	NPC290566
Intermediate Similarity	0.7398	NPC145638
Intermediate Similarity	0.7377	NPC142297
Intermediate Similarity	0.7365	NPC2295
Intermediate Similarity	0.7365	NPC477564
Intermediate Similarity	0.7364	NPC283760
Intermediate Similarity	0.736	NPC146422
Intermediate Similarity	0.7333	NPC124802
Intermediate Similarity	0.7333	NPC178902
Intermediate Similarity	0.7329	NPC207824
Intermediate Similarity	0.7329	NPC60538
Intermediate Similarity	0.7328	NPC152415
Intermediate Similarity	0.7328	NPC316301
Intermediate Similarity	0.7328	NPC27323
Intermediate Similarity	0.7317	NPC470039
Intermediate Similarity	0.7315	NPC469428
Intermediate Similarity	0.7313	NPC236347
Intermediate Similarity	0.7313	NPC322366
Intermediate Similarity	0.7313	NPC323775
Intermediate Similarity	0.7311	NPC211885
Intermediate Similarity	0.7304	NPC204210
Intermediate Similarity	0.7304	NPC306074
Intermediate Similarity	0.7279	NPC259665
Intermediate Similarity	0.7279	NPC126859
Intermediate Similarity	0.7279	NPC89769
Intermediate Similarity	0.7267	NPC29647
Intermediate Similarity	0.7265	NPC222146
Intermediate Similarity	0.7259	NPC17374
Intermediate Similarity	0.725	NPC327226
Intermediate Similarity	0.723	NPC76213
Intermediate Similarity	0.723	NPC277669
Intermediate Similarity	0.7227	NPC128723
Intermediate Similarity	0.7222	NPC294249
Intermediate Similarity	0.7218	NPC217277
Intermediate Similarity	0.7213	NPC138942
Intermediate Similarity	0.7208	NPC209377
Intermediate Similarity	0.72	NPC13482
Intermediate Similarity	0.719	NPC168829
Intermediate Similarity	0.719	NPC269212
Intermediate Similarity	0.7177	NPC96224
Intermediate Similarity	0.7177	NPC24101
Intermediate Similarity	0.7161	NPC223077
Intermediate Similarity	0.7161	NPC195392
Intermediate Similarity	0.7161	NPC193853
Intermediate Similarity	0.7161	NPC56887
Intermediate Similarity	0.7161	NPC35627
Intermediate Similarity	0.7161	NPC81247
Intermediate Similarity	0.7161	NPC476573
Intermediate Similarity	0.7155	NPC155908
Intermediate Similarity	0.7154	NPC271274
Intermediate Similarity	0.7143	NPC124433
Intermediate Similarity	0.7143	NPC293871
Intermediate Similarity	0.7143	NPC176279
Intermediate Similarity	0.7143	NPC225464
Intermediate Similarity	0.7143	NPC260323
Intermediate Similarity	0.7131	NPC226778
Intermediate Similarity	0.7131	NPC147000
Intermediate Similarity	0.7131	NPC288411
Intermediate Similarity	0.7131	NPC150254
Intermediate Similarity	0.7131	NPC304761
Intermediate Similarity	0.713	NPC123273
Intermediate Similarity	0.713	NPC242240
Intermediate Similarity	0.713	NPC280347
Intermediate Similarity	0.713	NPC177420
Intermediate Similarity	0.713	NPC318325
Intermediate Similarity	0.713	NPC98772
Intermediate Similarity	0.7122	NPC160692
Intermediate Similarity	0.7122	NPC267237
Intermediate Similarity	0.7107	NPC252105
Intermediate Similarity	0.7107	NPC51015
Intermediate Similarity	0.7097	NPC151477
Intermediate Similarity	0.709	NPC307020
Intermediate Similarity	0.7087	NPC228425
Intermediate Similarity	0.7087	NPC250323
Intermediate Similarity	0.7083	NPC299762
Intermediate Similarity	0.7083	NPC33675
Intermediate Similarity	0.7083	NPC92730
Intermediate Similarity	0.7075	NPC476151
Intermediate Similarity	0.7073	NPC243677
Intermediate Similarity	0.7069	NPC55561
Intermediate Similarity	0.7063	NPC141782
Intermediate Similarity	0.7059	NPC476353
Intermediate Similarity	0.7054	NPC317254
Intermediate Similarity	0.7045	NPC321133
Intermediate Similarity	0.7043	NPC25493
Intermediate Similarity	0.7043	NPC113460
Intermediate Similarity	0.7042	NPC253429
Intermediate Similarity	0.704	NPC153690
Intermediate Similarity	0.7031	NPC59387
Intermediate Similarity	0.7025	NPC26240
Intermediate Similarity	0.7025	NPC477562
Intermediate Similarity	0.7025	NPC69712
Intermediate Similarity	0.7016	NPC21594
Intermediate Similarity	0.7015	NPC298486
Intermediate Similarity	0.7009	NPC304541
Intermediate Similarity	0.7009	NPC270547
Intermediate Similarity	0.7007	NPC2672
Intermediate Similarity	0.7	NPC281686
Intermediate Similarity	0.7	NPC106551
Intermediate Similarity	0.7	NPC188867
Intermediate Similarity	0.7	NPC107619
Remote Similarity	0.6984	NPC172046
Remote Similarity	0.6983	NPC258219
Remote Similarity	0.698	NPC477565
Remote Similarity	0.698	NPC103379
Remote Similarity	0.6977	NPC142599
Remote Similarity	0.6977	NPC118202
Remote Similarity	0.6977	NPC115803
Remote Similarity	0.6977	NPC195922
Remote Similarity	0.6975	NPC26244
Remote Similarity	0.6972	NPC301050
Remote Similarity	0.6972	NPC131204
Remote Similarity	0.6963	NPC318777
Remote Similarity	0.696	NPC228737
Remote Similarity	0.696	NPC186469
Remote Similarity	0.6957	NPC407
Remote Similarity	0.6957	NPC184169
Remote Similarity	0.6957	NPC307235
Remote Similarity	0.6957	NPC23167
Remote Similarity	0.6957	NPC271808
Remote Similarity	0.695	NPC470441
Remote Similarity	0.6949	NPC55903
Remote Similarity	0.6939	NPC185838
Remote Similarity	0.6937	NPC477020
Remote Similarity	0.6937	NPC192135
Remote Similarity	0.6937	NPC66341
Remote Similarity	0.6935	NPC303141
Remote Similarity	0.6935	NPC47284
Remote Similarity	0.6935	NPC42383
Remote Similarity	0.6935	NPC117115
Remote Similarity	0.6929	NPC296683
Remote Similarity	0.6928	NPC126519
Remote Similarity	0.6928	NPC170503
Remote Similarity	0.6928	NPC203784
Remote Similarity	0.6923	NPC192948
Remote Similarity	0.6923	NPC214988
Remote Similarity	0.6923	NPC238412
Remote Similarity	0.6923	NPC222982
Remote Similarity	0.6923	NPC35797
Remote Similarity	0.6917	NPC169207
Remote Similarity	0.6917	NPC115627
Remote Similarity	0.6917	NPC118522
Remote Similarity	0.6917	NPC473388
Remote Similarity	0.6911	NPC108497
Remote Similarity	0.6905	NPC63698
Remote Similarity	0.6905	NPC61885
Remote Similarity	0.6905	NPC97811
Remote Similarity	0.6905	NPC262365
Remote Similarity	0.6897	NPC326241
Remote Similarity	0.6897	NPC323204
Remote Similarity	0.6894	NPC317784
Remote Similarity	0.6894	NPC142638
Remote Similarity	0.6891	NPC151715
Remote Similarity	0.6891	NPC128062
Remote Similarity	0.6891	NPC20142
Remote Similarity	0.6891	NPC215351
Remote Similarity	0.688	NPC477814
Remote Similarity	0.688	NPC53740
Remote Similarity	0.6879	NPC2770
Remote Similarity	0.6879	NPC39103
Remote Similarity	0.6875	NPC150712
Remote Similarity	0.6875	NPC95716
Remote Similarity	0.687	NPC155393
Remote Similarity	0.687	NPC38893

Drug Structure

NPD2688 OpenBabel08211702172D 21 21 0 0 0 0 0 0 0 0999 V2000 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -0.8660 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 2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 0.8660 1.5000 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 0.0000 2.0000 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 0.0000 -0.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 N 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 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016410
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	263.22
ALogP	2.596
MLogP	3.11
XLogP	5.149
HDA	1
HBD	2
Rotatable Bonds	13
TPSA	32.26
RO5 Violation	1