NPASS drugs

Drug Information

Drug ID:	NPD1216
Drug Name:
Molecular Formula:	C14H11F5N2O
Canonical SMILES:	OC1=Nc2ccc(c(c2[C@@](N1)(/C=C/C1CC1)C(F)(F)F)F)F
Standard InCHI:	InChI=1S/C14H11F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-7H,1-2H2,(H2,20,21,22)/b6-5+/t13-/m0/s1
Standard InCHIKey:	JUCDJPCFPITYRP-GFUIURDCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1216

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	280
0.1-0.2	3290
0.2-0.3	13004
0.3-0.4	10470
0.4-0.5	3026
0.5-0.6	752
0.6-0.7	63
0.7-0.8	5
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	0.7339	NPC314141
Intermediate Similarity	0.7227	NPC474430
Intermediate Similarity	0.7213	NPC164802
Intermediate Similarity	0.7143	NPC205652
Intermediate Similarity	0.7018	NPC78154
Remote Similarity	0.6923	NPC108339
Remote Similarity	0.6917	NPC283130
Remote Similarity	0.6917	NPC328683
Remote Similarity	0.687	NPC191444
Remote Similarity	0.6864	NPC471319
Remote Similarity	0.6864	NPC471320
Remote Similarity	0.6822	NPC288232
Remote Similarity	0.68	NPC302790
Remote Similarity	0.6783	NPC176858
Remote Similarity	0.6754	NPC262295
Remote Similarity	0.6752	NPC108800
Remote Similarity	0.6744	NPC470550
Remote Similarity	0.6696	NPC30445
Remote Similarity	0.6696	NPC111233
Remote Similarity	0.6619	NPC226662
Remote Similarity	0.6587	NPC79618
Remote Similarity	0.6525	NPC476685
Remote Similarity	0.6525	NPC476687
Remote Similarity	0.6525	NPC476689
Remote Similarity	0.6412	NPC187036
Remote Similarity	0.64	NPC178681
Remote Similarity	0.6395	NPC2823
Remote Similarity	0.6343	NPC192209
Remote Similarity	0.6331	NPC474926
Remote Similarity	0.6328	NPC434
Remote Similarity	0.6328	NPC37584
Remote Similarity	0.6324	NPC279385
Remote Similarity	0.6324	NPC179605
Remote Similarity	0.6294	NPC207428
Remote Similarity	0.6277	NPC103292
Remote Similarity	0.6277	NPC475915
Remote Similarity	0.6276	NPC300299
Remote Similarity	0.6269	NPC313673
Remote Similarity	0.6228	NPC307456
Remote Similarity	0.6222	NPC313449
Remote Similarity	0.6218	NPC173991
Remote Similarity	0.6181	NPC22079
Remote Similarity	0.6165	NPC296163
Remote Similarity	0.6154	NPC229477
Remote Similarity	0.6149	NPC83214
Remote Similarity	0.6148	NPC322040
Remote Similarity	0.6148	NPC469330
Remote Similarity	0.6148	NPC147957
Remote Similarity	0.6121	NPC15839
Remote Similarity	0.6118	NPC242556
Remote Similarity	0.6115	NPC268534
Remote Similarity	0.6107	NPC207554
Remote Similarity	0.6096	NPC313352
Remote Similarity	0.6094	NPC275467
Remote Similarity	0.6087	NPC317564
Remote Similarity	0.6077	NPC172170
Remote Similarity	0.6063	NPC291610
Remote Similarity	0.6058	NPC264580
Remote Similarity	0.6056	NPC252794
Remote Similarity	0.6051	NPC295021
Remote Similarity	0.6042	NPC194562
Remote Similarity	0.604	NPC125746
Remote Similarity	0.6033	NPC92689
Remote Similarity	0.6032	NPC323726
Remote Similarity	0.6016	NPC476483
Remote Similarity	0.6014	NPC250361
Remote Similarity	0.6014	NPC145754
Remote Similarity	0.6014	NPC476950
Remote Similarity	0.5988	NPC138293
Remote Similarity	0.5988	NPC113056
Remote Similarity	0.5986	NPC325013
Remote Similarity	0.5983	NPC134825
Remote Similarity	0.5982	NPC301874
Remote Similarity	0.5975	NPC84317
Remote Similarity	0.5974	NPC324445
Remote Similarity	0.5972	NPC259098
Remote Similarity	0.5972	NPC197680
Remote Similarity	0.5966	NPC258046
Remote Similarity	0.5962	NPC124005
Remote Similarity	0.5962	NPC37548
Remote Similarity	0.5959	NPC475428
Remote Similarity	0.5952	NPC317642
Remote Similarity	0.5948	NPC472103
Remote Similarity	0.5935	NPC143872
Remote Similarity	0.5932	NPC169016
Remote Similarity	0.5931	NPC473762
Remote Similarity	0.5918	NPC471322
Remote Similarity	0.5918	NPC101165
Remote Similarity	0.5915	NPC317758
Remote Similarity	0.5909	NPC271732
Remote Similarity	0.5903	NPC478079
Remote Similarity	0.5901	NPC154478
Remote Similarity	0.5899	NPC291962
Remote Similarity	0.5899	NPC177684
Remote Similarity	0.5894	NPC130251
Remote Similarity	0.589	NPC316746
Remote Similarity	0.589	NPC473587
Remote Similarity	0.5887	NPC39818
Remote Similarity	0.5887	NPC7067
Remote Similarity	0.5871	NPC204141
Remote Similarity	0.5871	NPC264589
Remote Similarity	0.587	NPC148140
Remote Similarity	0.5864	NPC68650
Remote Similarity	0.5862	NPC209389
Remote Similarity	0.5862	NPC328590
Remote Similarity	0.5857	NPC161956
Remote Similarity	0.5857	NPC112373
Remote Similarity	0.5857	NPC258531
Remote Similarity	0.5855	NPC186284
Remote Similarity	0.5855	NPC22082
Remote Similarity	0.5855	NPC301760
Remote Similarity	0.5847	NPC119677
Remote Similarity	0.5845	NPC41174
Remote Similarity	0.5844	NPC190296
Remote Similarity	0.584	NPC329430
Remote Similarity	0.5833	NPC129042
Remote Similarity	0.5827	NPC81561
Remote Similarity	0.5826	NPC12857
Remote Similarity	0.5822	NPC472245
Remote Similarity	0.5817	NPC59084
Remote Similarity	0.5816	NPC257490
Remote Similarity	0.5813	NPC38736
Remote Similarity	0.5813	NPC470507
Remote Similarity	0.5813	NPC471458
Remote Similarity	0.5811	NPC475450
Remote Similarity	0.5811	NPC179365
Remote Similarity	0.5804	NPC192533
Remote Similarity	0.58	NPC198988
Remote Similarity	0.5786	NPC54102
Remote Similarity	0.5786	NPC162689
Remote Similarity	0.5779	NPC473868
Remote Similarity	0.5779	NPC63157
Remote Similarity	0.5778	NPC275410
Remote Similarity	0.5776	NPC184476
Remote Similarity	0.5776	NPC141353
Remote Similarity	0.5776	NPC285469
Remote Similarity	0.5772	NPC473930
Remote Similarity	0.5772	NPC184437
Remote Similarity	0.5769	NPC159856
Remote Similarity	0.5769	NPC314372
Remote Similarity	0.5762	NPC325252
Remote Similarity	0.5762	NPC287358
Remote Similarity	0.576	NPC471309
Remote Similarity	0.5759	NPC187951
Remote Similarity	0.5758	NPC473498
Remote Similarity	0.5753	NPC101372
Remote Similarity	0.5753	NPC150863
Remote Similarity	0.5752	NPC66775
Remote Similarity	0.5743	NPC53044
Remote Similarity	0.5742	NPC311330
Remote Similarity	0.5741	NPC299594
Remote Similarity	0.5739	NPC325662
Remote Similarity	0.5739	NPC98269
Remote Similarity	0.5738	NPC262393
Remote Similarity	0.5734	NPC254698
Remote Similarity	0.5726	NPC226438
Remote Similarity	0.5724	NPC322433
Remote Similarity	0.5724	NPC105127
Remote Similarity	0.5723	NPC49217
Remote Similarity	0.5714	NPC303045
Remote Similarity	0.5714	NPC9856
Remote Similarity	0.5714	NPC161972
Remote Similarity	0.5714	NPC115611
Remote Similarity	0.5704	NPC215519
Remote Similarity	0.5696	NPC471957
Remote Similarity	0.5686	NPC243162
Remote Similarity	0.5674	NPC226143
Remote Similarity	0.5671	NPC279918
Remote Similarity	0.5671	NPC473320
Remote Similarity	0.5669	NPC470440
Remote Similarity	0.5658	NPC218268
Remote Similarity	0.5658	NPC96102
Remote Similarity	0.5656	NPC473031
Remote Similarity	0.5652	NPC139658
Remote Similarity	0.5652	NPC471132
Remote Similarity	0.5649	NPC88097
Remote Similarity	0.5649	NPC471164
Remote Similarity	0.5649	NPC110126
Remote Similarity	0.5641	NPC136002
Remote Similarity	0.5641	NPC190945
Remote Similarity	0.5636	NPC16667
Remote Similarity	0.5636	NPC225018
Remote Similarity	0.5636	NPC282231
Remote Similarity	0.5629	NPC49954
Remote Similarity	0.5629	NPC474561
Remote Similarity	0.5625	NPC24678
Remote Similarity	0.5625	NPC105818
Remote Similarity	0.5625	NPC475763
Remote Similarity	0.5625	NPC148592
Remote Similarity	0.5621	NPC84911
Remote Similarity	0.5616	NPC245244
Remote Similarity	0.5616	NPC146373
Remote Similarity	0.5616	NPC166424
Remote Similarity	0.5613	NPC284635
Remote Similarity	0.5613	NPC2949
Remote Similarity	0.561	NPC297532
Remote Similarity	0.5608	NPC314431
Remote Similarity	0.5608	NPC280807
Remote Similarity	0.5607	NPC88110
Remote Similarity	0.5606	NPC38262

Drug Structure

NPD1216 OpenBabel08211700192D 24 26 0 0 1 0 0 0 0 0999 V2000 4.3053 -0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0561 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -3.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 -0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 -0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 -1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -0.4815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5826 1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -3.3704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -1.4444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 2.3176 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 1.5537 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 1.7965 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -1.4444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 0.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 6 1 1 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009682
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6451134
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.08
ALogP	2.371
MLogP	2.12
XLogP	4.91
HDA	3
HBD	2
Rotatable Bonds	9
TPSA	44.62
RO5 Violation	0