NPASS drugs

Drug Information

Drug ID:	NPD5783
Drug Name:	Teprenone
Molecular Formula:	C23H38O
Canonical SMILES:	C/C(=CCC/C(=C/CCC(=O)C)/C)/CC/C=C(/CCC=C(C)C)C
Standard InCHI:	InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+
Standard InCHIKey:	HUCXKZBETONXFO-NJFMWZAGSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5783

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	70
0.1-0.2	4407
0.2-0.3	15615
0.3-0.4	6872
0.4-0.5	2970
0.5-0.6	755
0.6-0.7	167
0.7-0.8	26
0.8-0.85	5
0.85-0.9	0
0.9-0.95	2
0.95-1	1

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
High Similarity	0.9722	NPC180840
High Similarity	0.9444	NPC185839
High Similarity	0.9167	NPC38497
Intermediate Similarity	0.8333	NPC477686
Intermediate Similarity	0.8205	NPC155880
Intermediate Similarity	0.8205	NPC92863
Intermediate Similarity	0.814	NPC191337
Intermediate Similarity	0.8095	NPC301972
Intermediate Similarity	0.7955	NPC8610
Intermediate Similarity	0.7955	NPC262558
Intermediate Similarity	0.7674	NPC216921
Intermediate Similarity	0.7632	NPC12889
Intermediate Similarity	0.7609	NPC267110
Intermediate Similarity	0.7556	NPC100380
Intermediate Similarity	0.75	NPC25771
Intermediate Similarity	0.75	NPC115959
Intermediate Similarity	0.75	NPC123965
Intermediate Similarity	0.7447	NPC118788
Intermediate Similarity	0.7447	NPC225974
Intermediate Similarity	0.7447	NPC15325
Intermediate Similarity	0.7436	NPC269641
Intermediate Similarity	0.7381	NPC111474
Intermediate Similarity	0.7368	NPC266979
Intermediate Similarity	0.7333	NPC166788
Intermediate Similarity	0.7273	NPC292463
Intermediate Similarity	0.7273	NPC106819
Intermediate Similarity	0.7234	NPC145311
Intermediate Similarity	0.7174	NPC471752
Intermediate Similarity	0.7143	NPC217923
Intermediate Similarity	0.7111	NPC471753
Intermediate Similarity	0.7105	NPC471327
Intermediate Similarity	0.7083	NPC32351
Intermediate Similarity	0.7021	NPC91962
Intermediate Similarity	0.7	NPC217188
Remote Similarity	0.6977	NPC18205
Remote Similarity	0.6977	NPC12319
Remote Similarity	0.6977	NPC101147
Remote Similarity	0.6939	NPC27438
Remote Similarity	0.6939	NPC477458
Remote Similarity	0.6939	NPC234829
Remote Similarity	0.6889	NPC270796
Remote Similarity	0.6818	NPC269823
Remote Similarity	0.6809	NPC110234
Remote Similarity	0.6809	NPC276009
Remote Similarity	0.6809	NPC308331
Remote Similarity	0.6809	NPC22098
Remote Similarity	0.6809	NPC163751
Remote Similarity	0.6809	NPC195246
Remote Similarity	0.6809	NPC44363
Remote Similarity	0.6792	NPC283502
Remote Similarity	0.6792	NPC268185
Remote Similarity	0.6792	NPC299369
Remote Similarity	0.6792	NPC230823
Remote Similarity	0.6792	NPC224103
Remote Similarity	0.6792	NPC200831
Remote Similarity	0.6757	NPC138325
Remote Similarity	0.675	NPC305759
Remote Similarity	0.675	NPC99088
Remote Similarity	0.675	NPC173592
Remote Similarity	0.6739	NPC145755
Remote Similarity	0.6739	NPC267514
Remote Similarity	0.6735	NPC228776
Remote Similarity	0.6735	NPC176819
Remote Similarity	0.6735	NPC288381
Remote Similarity	0.6735	NPC20934
Remote Similarity	0.6735	NPC163984
Remote Similarity	0.6735	NPC58970
Remote Similarity	0.6667	NPC213538
Remote Similarity	0.6667	NPC268564
Remote Similarity	0.6667	NPC24833
Remote Similarity	0.6667	NPC256766
Remote Similarity	0.6667	NPC37644
Remote Similarity	0.6667	NPC296311
Remote Similarity	0.6667	NPC91495
Remote Similarity	0.6667	NPC45283
Remote Similarity	0.6604	NPC473733
Remote Similarity	0.66	NPC64866
Remote Similarity	0.6596	NPC117572
Remote Similarity	0.6596	NPC239754
Remote Similarity	0.6591	NPC113082
Remote Similarity	0.6579	NPC34671
Remote Similarity	0.6579	NPC138113
Remote Similarity	0.6545	NPC278202
Remote Similarity	0.6538	NPC63396
Remote Similarity	0.6538	NPC189677
Remote Similarity	0.6538	NPC202850
Remote Similarity	0.6538	NPC317796
Remote Similarity	0.6531	NPC135698
Remote Similarity	0.6522	NPC116934
Remote Similarity	0.6481	NPC267626
Remote Similarity	0.6481	NPC55004
Remote Similarity	0.6481	NPC49575
Remote Similarity	0.6471	NPC151919
Remote Similarity	0.6471	NPC471751
Remote Similarity	0.6458	NPC197467
Remote Similarity	0.6458	NPC14917
Remote Similarity	0.6458	NPC128280
Remote Similarity	0.6458	NPC236355
Remote Similarity	0.6458	NPC4079
Remote Similarity	0.6444	NPC188596
Remote Similarity	0.6429	NPC79756
Remote Similarity	0.6429	NPC92224
Remote Similarity	0.6415	NPC275472
Remote Similarity	0.641	NPC60288
Remote Similarity	0.64	NPC474391
Remote Similarity	0.64	NPC27264
Remote Similarity	0.64	NPC59051
Remote Similarity	0.6383	NPC6963
Remote Similarity	0.6383	NPC304079
Remote Similarity	0.6383	NPC138935
Remote Similarity	0.6364	NPC103213
Remote Similarity	0.6364	NPC266295
Remote Similarity	0.6364	NPC30215
Remote Similarity	0.6364	NPC255042
Remote Similarity	0.6364	NPC29091
Remote Similarity	0.6364	NPC182840
Remote Similarity	0.6364	NPC94991
Remote Similarity	0.6346	NPC474805
Remote Similarity	0.6346	NPC474141
Remote Similarity	0.6346	NPC284224
Remote Similarity	0.6346	NPC61177
Remote Similarity	0.6346	NPC23117
Remote Similarity	0.6327	NPC324812
Remote Similarity	0.6327	NPC471958
Remote Similarity	0.6316	NPC64971
Remote Similarity	0.6316	NPC60565
Remote Similarity	0.6304	NPC88079
Remote Similarity	0.6304	NPC108494
Remote Similarity	0.6304	NPC194586
Remote Similarity	0.6304	NPC51758
Remote Similarity	0.6304	NPC67761
Remote Similarity	0.6304	NPC180871
Remote Similarity	0.6304	NPC209279
Remote Similarity	0.6304	NPC68889
Remote Similarity	0.6296	NPC477201
Remote Similarity	0.6279	NPC254764
Remote Similarity	0.6279	NPC220061
Remote Similarity	0.6275	NPC178586
Remote Similarity	0.6275	NPC148056
Remote Similarity	0.6275	NPC262968
Remote Similarity	0.6275	NPC48162
Remote Similarity	0.625	NPC474202
Remote Similarity	0.625	NPC206088
Remote Similarity	0.625	NPC100879
Remote Similarity	0.625	NPC47946
Remote Similarity	0.625	NPC66577
Remote Similarity	0.625	NPC270706
Remote Similarity	0.625	NPC151719
Remote Similarity	0.625	NPC474362
Remote Similarity	0.625	NPC160628
Remote Similarity	0.625	NPC140501
Remote Similarity	0.625	NPC26600
Remote Similarity	0.625	NPC259261
Remote Similarity	0.625	NPC3649
Remote Similarity	0.6226	NPC322461
Remote Similarity	0.6226	NPC300121
Remote Similarity	0.6222	NPC56917
Remote Similarity	0.6207	NPC477707
Remote Similarity	0.62	NPC15912
Remote Similarity	0.62	NPC149821
Remote Similarity	0.62	NPC5413
Remote Similarity	0.6182	NPC281230
Remote Similarity	0.6182	NPC192843
Remote Similarity	0.6182	NPC193695
Remote Similarity	0.6154	NPC216407
Remote Similarity	0.6154	NPC155900
Remote Similarity	0.6154	NPC92114
Remote Similarity	0.6154	NPC170167
Remote Similarity	0.6154	NPC137396
Remote Similarity	0.614	NPC25853
Remote Similarity	0.6136	NPC130923
Remote Similarity	0.6136	NPC266298
Remote Similarity	0.6111	NPC188789
Remote Similarity	0.6102	NPC4638
Remote Similarity	0.6098	NPC213749
Remote Similarity	0.6087	NPC33489
Remote Similarity	0.6087	NPC7754
Remote Similarity	0.6087	NPC270170
Remote Similarity	0.6078	NPC224227
Remote Similarity	0.6078	NPC236338
Remote Similarity	0.6078	NPC329773
Remote Similarity	0.6078	NPC474460
Remote Similarity	0.6078	NPC220191
Remote Similarity	0.6078	NPC116906
Remote Similarity	0.6071	NPC311852
Remote Similarity	0.6042	NPC12907
Remote Similarity	0.6038	NPC39633
Remote Similarity	0.6038	NPC321062
Remote Similarity	0.6038	NPC309606
Remote Similarity	0.6038	NPC139545
Remote Similarity	0.6038	NPC14002
Remote Similarity	0.6038	NPC70387
Remote Similarity	0.6034	NPC151648
Remote Similarity	0.6034	NPC97322
Remote Similarity	0.6034	NPC475795
Remote Similarity	0.6	NPC20603
Remote Similarity	0.6	NPC318549
Remote Similarity	0.6	NPC98897
Remote Similarity	0.6	NPC33761
Remote Similarity	0.6	NPC207292

Drug Structure

NPD5783 OpenBabel08211708292D 24 23 0 0 0 0 0 0 0 0999 V2000 -9.5263 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 -10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 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 -10.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001565
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282199
ChEBI
CAS Number

Drug Properties

Molecular Weight	330.29
ALogP	5.2893
MLogP	3.88
XLogP	7.262
HDA	1
HBD	0
Rotatable Bonds	18
TPSA	17.07
RO5 Violation	2