NPASS drugs

Drug Information

Drug ID:	NPD4287
Drug Name:	Eosin
Molecular Formula:	C20H8Br4O5
Canonical SMILES:	O=C1OC2(c3c1cccc3)c1cc(Br)c(c(c1Oc1c2cc(Br)c(c1Br)O)Br)O
Standard InCHI:	InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
Standard InCHIKey:	DBZJJPROPLPMSN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4287

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	399
0.1-0.2	1703
0.2-0.3	3601
0.3-0.4	8556
0.4-0.5	4597
0.5-0.6	4758
0.6-0.7	5101
0.7-0.8	2167
0.8-0.85	7
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	0.8555	NPC143402
Intermediate Similarity	0.8198	NPC41326
Intermediate Similarity	0.809	NPC155640
Intermediate Similarity	0.8068	NPC244750
Intermediate Similarity	0.8057	NPC13879
Intermediate Similarity	0.8023	NPC115432
Intermediate Similarity	0.8023	NPC260296
Intermediate Similarity	0.8	NPC99199
Intermediate Similarity	0.7955	NPC137100
Intermediate Similarity	0.7933	NPC3448
Intermediate Similarity	0.7933	NPC477239
Intermediate Similarity	0.7931	NPC115324
Intermediate Similarity	0.7931	NPC193976
Intermediate Similarity	0.7931	NPC23668
Intermediate Similarity	0.7919	NPC470710
Intermediate Similarity	0.791	NPC65504
Intermediate Similarity	0.791	NPC268360
Intermediate Similarity	0.7895	NPC230943
Intermediate Similarity	0.7889	NPC159508
Intermediate Similarity	0.7886	NPC207624
Intermediate Similarity	0.7886	NPC142308
Intermediate Similarity	0.7845	NPC474591
Intermediate Similarity	0.7841	NPC1477
Intermediate Similarity	0.7841	NPC213608
Intermediate Similarity	0.7841	NPC235333
Intermediate Similarity	0.7836	NPC302181
Intermediate Similarity	0.7829	NPC58668
Intermediate Similarity	0.7829	NPC106372
Intermediate Similarity	0.7816	NPC37208
Intermediate Similarity	0.7816	NPC221868
Intermediate Similarity	0.7811	NPC254994
Intermediate Similarity	0.7803	NPC140120
Intermediate Similarity	0.7797	NPC297531
Intermediate Similarity	0.7797	NPC148938
Intermediate Similarity	0.7797	NPC213936
Intermediate Similarity	0.7791	NPC131766
Intermediate Similarity	0.7791	NPC155144
Intermediate Similarity	0.7791	NPC32470
Intermediate Similarity	0.779	NPC38591
Intermediate Similarity	0.7784	NPC5871
Intermediate Similarity	0.7778	NPC272868
Intermediate Similarity	0.7778	NPC122599
Intermediate Similarity	0.7778	NPC270848
Intermediate Similarity	0.7778	NPC53192
Intermediate Similarity	0.7772	NPC120220
Intermediate Similarity	0.7771	NPC470107
Intermediate Similarity	0.7771	NPC151973
Intermediate Similarity	0.7765	NPC472877
Intermediate Similarity	0.7765	NPC147137
Intermediate Similarity	0.776	NPC470566
Intermediate Similarity	0.776	NPC320789
Intermediate Similarity	0.7759	NPC135325
Intermediate Similarity	0.7759	NPC272194
Intermediate Similarity	0.7747	NPC329215
Intermediate Similarity	0.7747	NPC204088
Intermediate Similarity	0.7747	NPC259007
Intermediate Similarity	0.7746	NPC210826
Intermediate Similarity	0.7746	NPC267509
Intermediate Similarity	0.774	NPC72370
Intermediate Similarity	0.774	NPC472462
Intermediate Similarity	0.7733	NPC225884
Intermediate Similarity	0.773	NPC472584
Intermediate Similarity	0.7727	NPC316960
Intermediate Similarity	0.7727	NPC148945
Intermediate Similarity	0.7727	NPC204561
Intermediate Similarity	0.7727	NPC78835
Intermediate Similarity	0.7727	NPC309512
Intermediate Similarity	0.7727	NPC156244
Intermediate Similarity	0.7727	NPC317715
Intermediate Similarity	0.7717	NPC470567
Intermediate Similarity	0.7714	NPC37226
Intermediate Similarity	0.7714	NPC226644
Intermediate Similarity	0.7709	NPC164110
Intermediate Similarity	0.7709	NPC246647
Intermediate Similarity	0.7709	NPC212967
Intermediate Similarity	0.7709	NPC96342
Intermediate Similarity	0.7705	NPC323137
Intermediate Similarity	0.7701	NPC12148
Intermediate Similarity	0.7701	NPC130581
Intermediate Similarity	0.7701	NPC12305
Intermediate Similarity	0.7701	NPC180477
Intermediate Similarity	0.7701	NPC17816
Intermediate Similarity	0.7684	NPC67654
Intermediate Similarity	0.767	NPC295036
Intermediate Similarity	0.767	NPC78335
Intermediate Similarity	0.767	NPC307780
Intermediate Similarity	0.767	NPC230713
Intermediate Similarity	0.767	NPC167576
Intermediate Similarity	0.767	NPC309979
Intermediate Similarity	0.7667	NPC40583
Intermediate Similarity	0.7663	NPC86477
Intermediate Similarity	0.7657	NPC161864
Intermediate Similarity	0.7657	NPC35150
Intermediate Similarity	0.7657	NPC208303
Intermediate Similarity	0.7657	NPC106328
Intermediate Similarity	0.7654	NPC180924
Intermediate Similarity	0.765	NPC29411
Intermediate Similarity	0.765	NPC169471
Intermediate Similarity	0.7644	NPC57470
Intermediate Similarity	0.7644	NPC300267
Intermediate Similarity	0.7644	NPC51641
Intermediate Similarity	0.764	NPC122365
Intermediate Similarity	0.7637	NPC472206
Intermediate Similarity	0.7627	NPC209142
Intermediate Similarity	0.7627	NPC305965
Intermediate Similarity	0.7627	NPC312549
Intermediate Similarity	0.7627	NPC170169
Intermediate Similarity	0.7624	NPC114147
Intermediate Similarity	0.7622	NPC53252
Intermediate Similarity	0.7616	NPC105648
Intermediate Similarity	0.7614	NPC178202
Intermediate Similarity	0.7614	NPC296030
Intermediate Similarity	0.7614	NPC73132
Intermediate Similarity	0.7614	NPC39929
Intermediate Similarity	0.7614	NPC471235
Intermediate Similarity	0.7614	NPC65775
Intermediate Similarity	0.7614	NPC235033
Intermediate Similarity	0.7614	NPC469932
Intermediate Similarity	0.7614	NPC10027
Intermediate Similarity	0.7611	NPC322459
Intermediate Similarity	0.7611	NPC296957
Intermediate Similarity	0.7611	NPC318527
Intermediate Similarity	0.7611	NPC270044
Intermediate Similarity	0.7611	NPC324358
Intermediate Similarity	0.7611	NPC260902
Intermediate Similarity	0.7611	NPC323627
Intermediate Similarity	0.7606	NPC164384
Intermediate Similarity	0.76	NPC297886
Intermediate Similarity	0.76	NPC249942
Intermediate Similarity	0.76	NPC77903
Intermediate Similarity	0.76	NPC17101
Intermediate Similarity	0.7598	NPC469934
Intermediate Similarity	0.7598	NPC474542
Intermediate Similarity	0.7598	NPC254351
Intermediate Similarity	0.7594	NPC261471
Intermediate Similarity	0.7594	NPC24748
Intermediate Similarity	0.7594	NPC59491
Intermediate Similarity	0.7586	NPC469953
Intermediate Similarity	0.7586	NPC29577
Intermediate Similarity	0.7586	NPC98926
Intermediate Similarity	0.7586	NPC1886
Intermediate Similarity	0.7586	NPC134621
Intermediate Similarity	0.7586	NPC196137
Intermediate Similarity	0.7586	NPC257236
Intermediate Similarity	0.7586	NPC303185
Intermediate Similarity	0.7586	NPC278175
Intermediate Similarity	0.7586	NPC184649
Intermediate Similarity	0.7584	NPC217447
Intermediate Similarity	0.7582	NPC92589
Intermediate Similarity	0.7581	NPC218533
Intermediate Similarity	0.7581	NPC78830
Intermediate Similarity	0.7574	NPC239495
Intermediate Similarity	0.7574	NPC9985
Intermediate Similarity	0.7572	NPC36181
Intermediate Similarity	0.7572	NPC144499
Intermediate Similarity	0.7572	NPC310340
Intermediate Similarity	0.7572	NPC202981
Intermediate Similarity	0.7571	NPC194379
Intermediate Similarity	0.7571	NPC155882
Intermediate Similarity	0.7569	NPC474373
Intermediate Similarity	0.7568	NPC286230
Intermediate Similarity	0.7568	NPC253730
Intermediate Similarity	0.7566	NPC297807
Intermediate Similarity	0.7566	NPC98546
Intermediate Similarity	0.7558	NPC275734
Intermediate Similarity	0.7558	NPC220106
Intermediate Similarity	0.7557	NPC469933
Intermediate Similarity	0.7556	NPC160015
Intermediate Similarity	0.7556	NPC146211
Intermediate Similarity	0.7556	NPC247677
Intermediate Similarity	0.7556	NPC19860
Intermediate Similarity	0.7556	NPC309648
Intermediate Similarity	0.7543	NPC181388
Intermediate Similarity	0.7543	NPC470322
Intermediate Similarity	0.7543	NPC237208
Intermediate Similarity	0.7543	NPC154217
Intermediate Similarity	0.7543	NPC25844
Intermediate Similarity	0.7543	NPC477955
Intermediate Similarity	0.7543	NPC299011
Intermediate Similarity	0.7542	NPC95842
Intermediate Similarity	0.7542	NPC329844
Intermediate Similarity	0.7542	NPC178964
Intermediate Similarity	0.7542	NPC280530
Intermediate Similarity	0.754	NPC28589
Intermediate Similarity	0.754	NPC248593
Intermediate Similarity	0.7529	NPC188632
Intermediate Similarity	0.7529	NPC166138
Intermediate Similarity	0.7529	NPC18585
Intermediate Similarity	0.7529	NPC113770
Intermediate Similarity	0.7529	NPC219915
Intermediate Similarity	0.7529	NPC196459
Intermediate Similarity	0.7529	NPC112791
Intermediate Similarity	0.7529	NPC106985
Intermediate Similarity	0.7529	NPC470296
Intermediate Similarity	0.7529	NPC87609
Intermediate Similarity	0.7529	NPC66404
Intermediate Similarity	0.7529	NPC38219
Intermediate Similarity	0.7529	NPC94794
Intermediate Similarity	0.7529	NPC95123
Intermediate Similarity	0.7528	NPC222713

Drug Structure

NPD4287 OpenBabel08211704332D 31 35 0 0 0 0 0 0 0 0999 V2000 2.7653 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 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 1.6275 -3.9945 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.0055 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -3.9945 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.9945 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -4.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -1.9945 0.0000 O 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 -0.9706 -5.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 28 1 0 0 0 0 18 28 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 20 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	643.71
ALogP	2.1045
MLogP	2.67
XLogP	5.738
HDA	1
HBD	2
Rotatable Bonds	6
TPSA	79.9
RO5 Violation	1