NPASS drugs

Drug Information

Drug ID:	NPD7943
Drug Name:	pramiconazole
Molecular Formula:	C35H39F2N7O4
Canonical SMILES:	Fc1ccc(c(c1)F)[C@]1(CO[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N1CCN(C1=O)C(C)C)Cn1cncn1
Standard InCHI:	InChI=1S/C35H39F2N7O4/c1-25(2)43-17-18-44(34(43)45)29-6-4-27(5-7-29)40-13-15-41(16-14-40)28-8-10-30(11-9-28)46-20-33-47-22-35(48-33,21-42-24-38-23-39-42)31-12-3-26(36)19-32(31)37/h3-12,19,23-25,33H,13-18,20-22H2,1-2H3/t33-,35+/m0/s1
Standard InCHIKey:	AEKNYBWUEYNWMJ-QWOOXDRHSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7943

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	457
0.1-0.2	2420
0.2-0.3	9924
0.3-0.4	7390
0.4-0.5	8652
0.5-0.6	1986
0.6-0.7	59
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8502	NPC228206
Intermediate Similarity	0.7406	NPC471614
Remote Similarity	0.6693	NPC477796
Remote Similarity	0.6693	NPC477806
Remote Similarity	0.6693	NPC477805
Remote Similarity	0.6693	NPC477795
Remote Similarity	0.662	NPC85482
Remote Similarity	0.6471	NPC242923
Remote Similarity	0.6426	NPC160666
Remote Similarity	0.642	NPC308906
Remote Similarity	0.641	NPC311357
Remote Similarity	0.6406	NPC472434
Remote Similarity	0.6379	NPC467439
Remote Similarity	0.6367	NPC17305
Remote Similarity	0.6343	NPC230942
Remote Similarity	0.6343	NPC315498
Remote Similarity	0.6337	NPC12100
Remote Similarity	0.6308	NPC315257
Remote Similarity	0.6284	NPC56271
Remote Similarity	0.6264	NPC472436
Remote Similarity	0.618	NPC280638
Remote Similarity	0.6151	NPC315822
Remote Similarity	0.6151	NPC472435
Remote Similarity	0.6148	NPC473006
Remote Similarity	0.6141	NPC285192
Remote Similarity	0.6118	NPC141053
Remote Similarity	0.6109	NPC285343
Remote Similarity	0.6085	NPC472540
Remote Similarity	0.6085	NPC470787
Remote Similarity	0.6085	NPC472539
Remote Similarity	0.6082	NPC478006
Remote Similarity	0.6068	NPC302001
Remote Similarity	0.6063	NPC70172
Remote Similarity	0.6059	NPC472542
Remote Similarity	0.6059	NPC472541
Remote Similarity	0.6055	NPC180504
Remote Similarity	0.605	NPC127178
Remote Similarity	0.6049	NPC469589
Remote Similarity	0.6044	NPC478010
Remote Similarity	0.6044	NPC478009
Remote Similarity	0.6041	NPC171409
Remote Similarity	0.6041	NPC202768
Remote Similarity	0.6041	NPC96405
Remote Similarity	0.6041	NPC296482
Remote Similarity	0.6041	NPC53069
Remote Similarity	0.6038	NPC99891
Remote Similarity	0.6033	NPC313189
Remote Similarity	0.6033	NPC135549
Remote Similarity	0.6026	NPC469831
Remote Similarity	0.6025	NPC290689
Remote Similarity	0.6024	NPC314954
Remote Similarity	0.6009	NPC287588
Remote Similarity	0.6008	NPC471197
Remote Similarity	0.6008	NPC244425
Remote Similarity	0.6008	NPC287208
Remote Similarity	0.6008	NPC15384
Remote Similarity	0.6	NPC115595
Remote Similarity	0.6	NPC473005
Remote Similarity	0.6	NPC82541
Remote Similarity	0.6	NPC179704
Remote Similarity	0.6	NPC52801
Remote Similarity	0.5993	NPC314882
Remote Similarity	0.5992	NPC220852
Remote Similarity	0.5991	NPC24954
Remote Similarity	0.5985	NPC28945
Remote Similarity	0.5984	NPC471198
Remote Similarity	0.5983	NPC138830
Remote Similarity	0.5983	NPC477019
Remote Similarity	0.5976	NPC46259
Remote Similarity	0.5976	NPC472098
Remote Similarity	0.5975	NPC473460
Remote Similarity	0.597	NPC303374
Remote Similarity	0.5969	NPC476220
Remote Similarity	0.5969	NPC160113
Remote Similarity	0.596	NPC250178
Remote Similarity	0.596	NPC46451
Remote Similarity	0.596	NPC288110
Remote Similarity	0.596	NPC219397
Remote Similarity	0.5957	NPC79213
Remote Similarity	0.5957	NPC475597
Remote Similarity	0.5957	NPC473716
Remote Similarity	0.5951	NPC149471
Remote Similarity	0.5951	NPC271215
Remote Similarity	0.5949	NPC315467
Remote Similarity	0.5926	NPC472111
Remote Similarity	0.5925	NPC472068
Remote Similarity	0.5924	NPC267928
Remote Similarity	0.5922	NPC187145
Remote Similarity	0.5922	NPC248903
Remote Similarity	0.592	NPC23614
Remote Similarity	0.592	NPC100079
Remote Similarity	0.5915	NPC477633
Remote Similarity	0.5909	NPC475774
Remote Similarity	0.5907	NPC198401
Remote Similarity	0.5905	NPC249405
Remote Similarity	0.5904	NPC234772
Remote Similarity	0.5904	NPC150447
Remote Similarity	0.59	NPC30540
Remote Similarity	0.5897	NPC477186
Remote Similarity	0.5894	NPC188420
Remote Similarity	0.5891	NPC469554
Remote Similarity	0.5889	NPC148124
Remote Similarity	0.5885	NPC470484
Remote Similarity	0.5885	NPC268077
Remote Similarity	0.5882	NPC162653
Remote Similarity	0.5882	NPC26928
Remote Similarity	0.5878	NPC476465
Remote Similarity	0.5878	NPC304837
Remote Similarity	0.5878	NPC476258
Remote Similarity	0.5878	NPC82548
Remote Similarity	0.5875	NPC5374
Remote Similarity	0.5873	NPC477533
Remote Similarity	0.5872	NPC312531
Remote Similarity	0.5872	NPC473569
Remote Similarity	0.5871	NPC75179
Remote Similarity	0.5866	NPC130570
Remote Similarity	0.5863	NPC235076
Remote Similarity	0.5862	NPC469829
Remote Similarity	0.5861	NPC475841
Remote Similarity	0.5861	NPC474145
Remote Similarity	0.5859	NPC323244
Remote Similarity	0.5857	NPC469594
Remote Similarity	0.5855	NPC469830
Remote Similarity	0.5855	NPC21425
Remote Similarity	0.5854	NPC471561
Remote Similarity	0.5853	NPC476999
Remote Similarity	0.5853	NPC475253
Remote Similarity	0.5851	NPC472789
Remote Similarity	0.5851	NPC234197
Remote Similarity	0.585	NPC99724
Remote Similarity	0.5848	NPC254700
Remote Similarity	0.5847	NPC159815
Remote Similarity	0.5847	NPC251160
Remote Similarity	0.5844	NPC207971
Remote Similarity	0.5843	NPC231924
Remote Similarity	0.584	NPC288349
Remote Similarity	0.584	NPC474183
Remote Similarity	0.584	NPC470785
Remote Similarity	0.5837	NPC299990
Remote Similarity	0.5837	NPC76079
Remote Similarity	0.5837	NPC73492
Remote Similarity	0.5833	NPC23080
Remote Similarity	0.5833	NPC171393
Remote Similarity	0.5833	NPC108826
Remote Similarity	0.5833	NPC295452
Remote Similarity	0.5833	NPC193906
Remote Similarity	0.583	NPC328924
Remote Similarity	0.583	NPC101543
Remote Similarity	0.5826	NPC295676
Remote Similarity	0.5823	NPC469592
Remote Similarity	0.5823	NPC204970
Remote Similarity	0.5823	NPC471080
Remote Similarity	0.5823	NPC316181
Remote Similarity	0.5823	NPC74562
Remote Similarity	0.5823	NPC151781
Remote Similarity	0.5821	NPC472067
Remote Similarity	0.5821	NPC478011
Remote Similarity	0.5821	NPC472031
Remote Similarity	0.5821	NPC26543
Remote Similarity	0.5821	NPC478012
Remote Similarity	0.5821	NPC472066
Remote Similarity	0.582	NPC118832
Remote Similarity	0.582	NPC264166
Remote Similarity	0.582	NPC329708
Remote Similarity	0.582	NPC274291
Remote Similarity	0.582	NPC473422
Remote Similarity	0.582	NPC165349
Remote Similarity	0.582	NPC47059
Remote Similarity	0.5814	NPC223242
Remote Similarity	0.5812	NPC204385
Remote Similarity	0.581	NPC128115
Remote Similarity	0.5802	NPC184680
Remote Similarity	0.5801	NPC314176
Remote Similarity	0.5798	NPC473458
Remote Similarity	0.5798	NPC157931
Remote Similarity	0.5798	NPC186351
Remote Similarity	0.5797	NPC314056
Remote Similarity	0.5796	NPC261388
Remote Similarity	0.5789	NPC174672
Remote Similarity	0.5785	NPC325976
Remote Similarity	0.5785	NPC19872
Remote Similarity	0.5785	NPC475654
Remote Similarity	0.5785	NPC67904
Remote Similarity	0.5785	NPC25897
Remote Similarity	0.5783	NPC471603
Remote Similarity	0.5783	NPC94157
Remote Similarity	0.5783	NPC127996
Remote Similarity	0.5781	NPC471615
Remote Similarity	0.5781	NPC35761
Remote Similarity	0.5777	NPC62995
Remote Similarity	0.5775	NPC237978
Remote Similarity	0.5774	NPC469722
Remote Similarity	0.5771	NPC315804
Remote Similarity	0.5771	NPC313804
Remote Similarity	0.5771	NPC136924
Remote Similarity	0.5769	NPC102760
Remote Similarity	0.5769	NPC139373
Remote Similarity	0.5768	NPC120239
Remote Similarity	0.5768	NPC71124
Remote Similarity	0.5766	NPC93593

Drug Structure

NPD7943 OpenBabel08211712032D 48 54 0 0 1 0 0 0 0 0999 V2000 -15.1634 5.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5811 6.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0814 3.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9474 1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9474 3.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8134 2.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6173 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7513 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7513 -1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2154 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3493 2.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3493 0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4833 1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2621 4.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5930 3.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 -3.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2045 -2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1689 5.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 -2.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0814 2.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6173 0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8134 3.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8852 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 -1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 -2.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -1.2459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7840 4.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 -1.5823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9497 -3.2093 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 -3.5714 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 1.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2154 1.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4833 0.7541 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 -13.7621 4.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6795 3.7541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0409 5.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 -1.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 -2.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -0.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 12 2 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 27 2 0 0 0 0 5 7 2 0 0 0 0 5 27 1 0 0 0 0 6 29 2 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 28 2 0 0 0 0 9 11 2 0 0 0 0 9 28 1 0 0 0 0 10 30 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 26 2 0 0 0 0 19 32 1 0 0 0 0 20 46 1 0 0 0 0 21 42 1 0 0 0 0 22 35 1 0 0 0 0 22 47 1 0 0 0 0 23 38 1 0 0 0 0 23 39 2 0 0 0 0 24 38 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 36 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 29 44 1 0 0 0 0 30 46 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 37 1 0 0 0 0 33 20 1 6 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 34 43 1 0 0 0 0 34 44 1 0 0 0 0 34 45 2 0 0 0 0 35 21 1 6 0 0 0 35 48 1 0 0 0 0 39 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000669
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	659.30
ALogP	-0.0871
MLogP	3.88
XLogP	5.098
HDA	10
HBD	0
Rotatable Bonds	14
TPSA	88.43
RO5 Violation	1