NPASS drugs

Drug Information

Drug ID:	NPD7863
Drug Name:	Hemin
Molecular Formula:	C34H34N4O4.ClH.Fe
Canonical SMILES:	C=Cc1c2/C=C/3N=C(C(=C3C)CCC(=O)[O-])/C=C/3N=C(/C=c/4[n-]/c(=Cc(c1C)[nH]2)/c(C=C)c4C)C(=C3CCC(=O)[O-])C.Cl.[Fe+3]
Standard InCHI:	InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
Standard InCHIKey:	BTIJJDXEELBZFS-HXFTUNQESA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7863

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	239
0.1-0.2	1771
0.2-0.3	13570
0.3-0.4	11244
0.4-0.5	1878
0.5-0.6	1701
0.6-0.7	463
0.7-0.8	20
0.8-0.85	4
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	0.8415	NPC326479
Intermediate Similarity	0.8364	NPC46359
Intermediate Similarity	0.8344	NPC26491
Intermediate Similarity	0.8263	NPC287795
Intermediate Similarity	0.7717	NPC195457
Intermediate Similarity	0.7487	NPC257175
Intermediate Similarity	0.7371	NPC187255
Intermediate Similarity	0.7296	NPC473493
Intermediate Similarity	0.7186	NPC85702
Intermediate Similarity	0.7182	NPC469896
Intermediate Similarity	0.7127	NPC219336
Intermediate Similarity	0.7072	NPC84827
Intermediate Similarity	0.7072	NPC15573
Intermediate Similarity	0.7072	NPC183662
Intermediate Similarity	0.7072	NPC145885
Intermediate Similarity	0.7072	NPC217372
Intermediate Similarity	0.7072	NPC14113
Intermediate Similarity	0.7022	NPC78020
Intermediate Similarity	0.7017	NPC267885
Intermediate Similarity	0.7005	NPC111602
Intermediate Similarity	0.7005	NPC175474
Intermediate Similarity	0.7005	NPC63199
Intermediate Similarity	0.7005	NPC102338
Intermediate Similarity	0.7005	NPC196251
Remote Similarity	0.6989	NPC235684
Remote Similarity	0.6978	NPC111275
Remote Similarity	0.6961	NPC149155
Remote Similarity	0.6961	NPC203468
Remote Similarity	0.6961	NPC110500
Remote Similarity	0.694	NPC126709
Remote Similarity	0.694	NPC248041
Remote Similarity	0.694	NPC283219
Remote Similarity	0.6923	NPC137589
Remote Similarity	0.6915	NPC321708
Remote Similarity	0.6911	NPC474121
Remote Similarity	0.6878	NPC329858
Remote Similarity	0.6878	NPC314333
Remote Similarity	0.6853	NPC475847
Remote Similarity	0.6853	NPC185742
Remote Similarity	0.6848	NPC55772
Remote Similarity	0.6828	NPC117027
Remote Similarity	0.6823	NPC19692
Remote Similarity	0.6823	NPC220151
Remote Similarity	0.6811	NPC91179
Remote Similarity	0.6809	NPC62749
Remote Similarity	0.6809	NPC160381
Remote Similarity	0.6804	NPC67288
Remote Similarity	0.6777	NPC27324
Remote Similarity	0.6777	NPC268676
Remote Similarity	0.6771	NPC472210
Remote Similarity	0.6771	NPC472295
Remote Similarity	0.6771	NPC81802
Remote Similarity	0.6771	NPC247735
Remote Similarity	0.6771	NPC269886
Remote Similarity	0.6762	NPC469720
Remote Similarity	0.6761	NPC285469
Remote Similarity	0.6757	NPC213468
Remote Similarity	0.6737	NPC473666
Remote Similarity	0.6719	NPC55493
Remote Similarity	0.6718	NPC52557
Remote Similarity	0.6716	NPC469743
Remote Similarity	0.6702	NPC472112
Remote Similarity	0.67	NPC477065
Remote Similarity	0.6685	NPC160105
Remote Similarity	0.6683	NPC473376
Remote Similarity	0.6667	NPC474116
Remote Similarity	0.6667	NPC271797
Remote Similarity	0.6667	NPC476874
Remote Similarity	0.6667	NPC21174
Remote Similarity	0.6667	NPC162730
Remote Similarity	0.6651	NPC475619
Remote Similarity	0.665	NPC312870
Remote Similarity	0.665	NPC199851
Remote Similarity	0.665	NPC49196
Remote Similarity	0.665	NPC313985
Remote Similarity	0.665	NPC128265
Remote Similarity	0.665	NPC249150
Remote Similarity	0.665	NPC79129
Remote Similarity	0.665	NPC195461
Remote Similarity	0.665	NPC254240
Remote Similarity	0.665	NPC294909
Remote Similarity	0.665	NPC81654
Remote Similarity	0.6634	NPC478158
Remote Similarity	0.6633	NPC171317
Remote Similarity	0.6633	NPC50503
Remote Similarity	0.6633	NPC131887
Remote Similarity	0.6632	NPC315555
Remote Similarity	0.6632	NPC472292
Remote Similarity	0.6632	NPC472113
Remote Similarity	0.663	NPC314603
Remote Similarity	0.663	NPC161861
Remote Similarity	0.6615	NPC472293
Remote Similarity	0.6614	NPC472119
Remote Similarity	0.6611	NPC214106
Remote Similarity	0.6611	NPC16667
Remote Similarity	0.661	NPC70922
Remote Similarity	0.661	NPC80597
Remote Similarity	0.661	NPC211572
Remote Similarity	0.661	NPC212376
Remote Similarity	0.661	NPC75540
Remote Similarity	0.6608	NPC101130
Remote Similarity	0.6608	NPC129412
Remote Similarity	0.6608	NPC114033
Remote Similarity	0.6608	NPC58268
Remote Similarity	0.6598	NPC88315
Remote Similarity	0.6596	NPC71037
Remote Similarity	0.6582	NPC141454
Remote Similarity	0.6566	NPC214428
Remote Similarity	0.6564	NPC195239
Remote Similarity	0.6564	NPC157828
Remote Similarity	0.6562	NPC213629
Remote Similarity	0.6561	NPC143533
Remote Similarity	0.6554	NPC259644
Remote Similarity	0.6554	NPC25008
Remote Similarity	0.6554	NPC73952
Remote Similarity	0.6554	NPC469786
Remote Similarity	0.6554	NPC469760
Remote Similarity	0.6554	NPC469763
Remote Similarity	0.6554	NPC469765
Remote Similarity	0.6548	NPC306376
Remote Similarity	0.6535	NPC54420
Remote Similarity	0.6531	NPC11445
Remote Similarity	0.6531	NPC245916
Remote Similarity	0.6522	NPC280548
Remote Similarity	0.6517	NPC207726
Remote Similarity	0.6515	NPC241024
Remote Similarity	0.6515	NPC293917
Remote Similarity	0.6515	NPC472296
Remote Similarity	0.6515	NPC74413
Remote Similarity	0.6515	NPC472297
Remote Similarity	0.651	NPC472323
Remote Similarity	0.65	NPC260900
Remote Similarity	0.65	NPC67056
Remote Similarity	0.65	NPC476073
Remote Similarity	0.6497	NPC227582
Remote Similarity	0.6497	NPC262898
Remote Similarity	0.6485	NPC277350
Remote Similarity	0.6484	NPC8104
Remote Similarity	0.6484	NPC476118
Remote Similarity	0.6482	NPC252338
Remote Similarity	0.6473	NPC474412
Remote Similarity	0.6473	NPC478157
Remote Similarity	0.6471	NPC162860
Remote Similarity	0.6448	NPC115232
Remote Similarity	0.6447	NPC179701
Remote Similarity	0.6444	NPC469762
Remote Similarity	0.6444	NPC76982
Remote Similarity	0.6443	NPC83111
Remote Similarity	0.6442	NPC36405
Remote Similarity	0.6437	NPC242556
Remote Similarity	0.6436	NPC234987
Remote Similarity	0.6425	NPC17059
Remote Similarity	0.6425	NPC54744
Remote Similarity	0.6418	NPC193761
Remote Similarity	0.6414	NPC469736
Remote Similarity	0.6413	NPC49954
Remote Similarity	0.6413	NPC474561
Remote Similarity	0.6413	NPC470509
Remote Similarity	0.6412	NPC167200
Remote Similarity	0.6412	NPC138596
Remote Similarity	0.6412	NPC98156
Remote Similarity	0.6412	NPC195704
Remote Similarity	0.6412	NPC64661
Remote Similarity	0.6412	NPC200397
Remote Similarity	0.6412	NPC14448
Remote Similarity	0.6412	NPC292434
Remote Similarity	0.6408	NPC82370
Remote Similarity	0.6406	NPC280290
Remote Similarity	0.6398	NPC6982
Remote Similarity	0.6396	NPC276517
Remote Similarity	0.6393	NPC311276
Remote Similarity	0.639	NPC271862
Remote Similarity	0.6389	NPC469785
Remote Similarity	0.6387	NPC469358
Remote Similarity	0.6386	NPC165599
Remote Similarity	0.6386	NPC476098
Remote Similarity	0.6383	NPC84347
Remote Similarity	0.6377	NPC75634
Remote Similarity	0.6373	NPC99428
Remote Similarity	0.6373	NPC94752
Remote Similarity	0.6369	NPC475450
Remote Similarity	0.6368	NPC15840
Remote Similarity	0.6364	NPC191310
Remote Similarity	0.6364	NPC252572
Remote Similarity	0.6364	NPC74969
Remote Similarity	0.6359	NPC470508
Remote Similarity	0.6359	NPC234999
Remote Similarity	0.6355	NPC132539
Remote Similarity	0.6354	NPC228835
Remote Similarity	0.6354	NPC477003
Remote Similarity	0.6346	NPC472291
Remote Similarity	0.6339	NPC282231
Remote Similarity	0.6335	NPC233936
Remote Similarity	0.6335	NPC113626
Remote Similarity	0.6332	NPC272483
Remote Similarity	0.633	NPC329688
Remote Similarity	0.633	NPC189812
Remote Similarity	0.6327	NPC243716
Remote Similarity	0.6322	NPC469766
Remote Similarity	0.6321	NPC308931

Drug Structure

NPD7863 OpenBabel08211712032D 45 47 0 0 0 0 0 0 0 0999 V2000 7.9449 -7.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -8.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7545 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6699 -8.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2281 -2.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 -6.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 -7.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 -2.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 -3.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -3.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 -4.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 -6.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 -6.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -3.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -5.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 -7.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 -3.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -5.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8186 -6.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 -7.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 -2.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 -4.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 -5.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 -6.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 -5.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9992 -6.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 -6.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -3.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 -4.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 -2.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 -5.5718 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 4.3603 -6.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8787 -4.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 -5.0528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -0.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -0.8946 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6293 -2.3335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3926 -2.6312 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3548 -0.1107 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7301 -0.3926 0.0000 Fe 0 1 0 0 0 15 0 0 0 0 0 0 4.5631 -5.5235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 25 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 29 2 0 0 0 0 15 28 2 0 0 0 0 15 30 1 0 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 27 2 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 35 1 0 0 0 0 26 37 2 0 0 0 0 27 36 1 0 0 0 0 28 38 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 33 39 2 0 0 0 0 33 40 1 0 0 0 0 34 41 2 0 0 0 0 34 42 1 0 0 0 0 36 45 1 0 0 0 0 M CHG 4 35 -1 40 -1 42 -1 44 3 M END $$$$

External Identifiers

TTD
DrugBank	DB03404
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	50385
CAS Number	16009-13-5

Drug Properties

Molecular Weight	651.15
ALogP
MLogP	4.1
XLogP	2.155
HDA	8
HBD	1
Rotatable Bonds	14
TPSA	117.01
RO5 Violation	0