NPASS drugs

Drug Information

Drug ID:	NPD468
Drug Name:	Deferitrin
Molecular Formula:	C11H11NO4S
Canonical SMILES:	Oc1ccc(c(c1)O)C1=N[C@@](CS1)(C)C(=O)O
Standard InCHI:	InChI=1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)7-3-2-6(13)4-8(7)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1
Standard InCHIKey:	OEUUFNIKLCFNLN-LLVKDONJSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD468

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	117
0.1-0.2	931
0.2-0.3	4244
0.3-0.4	9787
0.4-0.5	5365
0.5-0.6	9331
0.6-0.7	1100
0.7-0.8	12
0.8-0.85	3
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	0.8168	NPC86966
Intermediate Similarity	0.8092	NPC112823
Intermediate Similarity	0.803	NPC324702
Intermediate Similarity	0.7953	NPC227553
Intermediate Similarity	0.7931	NPC83790
Intermediate Similarity	0.7931	NPC128237
Intermediate Similarity	0.7405	NPC163674
Intermediate Similarity	0.7226	NPC319950
Intermediate Similarity	0.7222	NPC80027
Intermediate Similarity	0.7153	NPC5932
Intermediate Similarity	0.7122	NPC473050
Intermediate Similarity	0.7122	NPC473051
Intermediate Similarity	0.7071	NPC474862
Intermediate Similarity	0.7037	NPC309808
Intermediate Similarity	0.7008	NPC315921
Remote Similarity	0.6966	NPC478147
Remote Similarity	0.6953	NPC275104
Remote Similarity	0.695	NPC27581
Remote Similarity	0.695	NPC142577
Remote Similarity	0.6947	NPC292452
Remote Similarity	0.6944	NPC476353
Remote Similarity	0.6897	NPC296712
Remote Similarity	0.687	NPC119860
Remote Similarity	0.6867	NPC473052
Remote Similarity	0.6867	NPC473055
Remote Similarity	0.685	NPC3371
Remote Similarity	0.6821	NPC322526
Remote Similarity	0.6818	NPC474839
Remote Similarity	0.6791	NPC63698
Remote Similarity	0.6791	NPC153690
Remote Similarity	0.6791	NPC61885
Remote Similarity	0.6788	NPC223004
Remote Similarity	0.6786	NPC241089
Remote Similarity	0.6767	NPC248904
Remote Similarity	0.6757	NPC45191
Remote Similarity	0.6757	NPC326966
Remote Similarity	0.6744	NPC107619
Remote Similarity	0.6735	NPC219923
Remote Similarity	0.6735	NPC325651
Remote Similarity	0.6732	NPC469360
Remote Similarity	0.6719	NPC246679
Remote Similarity	0.6718	NPC318154
Remote Similarity	0.6715	NPC43525
Remote Similarity	0.6713	NPC187868
Remote Similarity	0.6713	NPC52247
Remote Similarity	0.6712	NPC95309
Remote Similarity	0.6711	NPC244866
Remote Similarity	0.6711	NPC328070
Remote Similarity	0.6692	NPC303141
Remote Similarity	0.6692	NPC245561
Remote Similarity	0.6691	NPC475018
Remote Similarity	0.6691	NPC317254
Remote Similarity	0.6667	NPC470202
Remote Similarity	0.6667	NPC40649
Remote Similarity	0.6667	NPC209486
Remote Similarity	0.6667	NPC178902
Remote Similarity	0.6667	NPC105541
Remote Similarity	0.6667	NPC197921
Remote Similarity	0.6645	NPC106183
Remote Similarity	0.6644	NPC262671
Remote Similarity	0.6644	NPC201728
Remote Similarity	0.6643	NPC106551
Remote Similarity	0.6643	NPC188867
Remote Similarity	0.6643	NPC302107
Remote Similarity	0.6643	NPC123559
Remote Similarity	0.6643	NPC281686
Remote Similarity	0.6642	NPC4493
Remote Similarity	0.6642	NPC225679
Remote Similarity	0.6642	NPC165770
Remote Similarity	0.6642	NPC231705
Remote Similarity	0.6642	NPC476632
Remote Similarity	0.6641	NPC32977
Remote Similarity	0.6641	NPC161571
Remote Similarity	0.6641	NPC248573
Remote Similarity	0.6641	NPC275053
Remote Similarity	0.6641	NPC52472
Remote Similarity	0.6641	NPC166761
Remote Similarity	0.6641	NPC81010
Remote Similarity	0.6623	NPC91953
Remote Similarity	0.662	NPC161617
Remote Similarity	0.662	NPC158222
Remote Similarity	0.6619	NPC118202
Remote Similarity	0.6619	NPC276111
Remote Similarity	0.6619	NPC118288
Remote Similarity	0.6618	NPC258056
Remote Similarity	0.6618	NPC202647
Remote Similarity	0.6617	NPC244513
Remote Similarity	0.6617	NPC30506
Remote Similarity	0.6617	NPC102216
Remote Similarity	0.6617	NPC218879
Remote Similarity	0.6617	NPC227458
Remote Similarity	0.6594	NPC166995
Remote Similarity	0.6594	NPC17693
Remote Similarity	0.6593	NPC232523
Remote Similarity	0.6593	NPC204901
Remote Similarity	0.6593	NPC142297
Remote Similarity	0.6593	NPC158253
Remote Similarity	0.6579	NPC6570
Remote Similarity	0.6577	NPC474289
Remote Similarity	0.6573	NPC294037
Remote Similarity	0.6573	NPC247553
Remote Similarity	0.6573	NPC159525
Remote Similarity	0.6569	NPC224870
Remote Similarity	0.6569	NPC474149
Remote Similarity	0.6567	NPC13495
Remote Similarity	0.6567	NPC243677
Remote Similarity	0.6567	NPC37802
Remote Similarity	0.6565	NPC171843
Remote Similarity	0.6562	NPC295295
Remote Similarity	0.6558	NPC106688
Remote Similarity	0.6556	NPC184465
Remote Similarity	0.6554	NPC202776
Remote Similarity	0.6554	NPC209959
Remote Similarity	0.6547	NPC117846
Remote Similarity	0.6544	NPC174981
Remote Similarity	0.6543	NPC473778
Remote Similarity	0.6541	NPC53051
Remote Similarity	0.6541	NPC94351
Remote Similarity	0.6541	NPC168303
Remote Similarity	0.6541	NPC71002
Remote Similarity	0.6541	NPC302219
Remote Similarity	0.6541	NPC313030
Remote Similarity	0.6541	NPC222522
Remote Similarity	0.6541	NPC13426
Remote Similarity	0.6541	NPC106396
Remote Similarity	0.6541	NPC242342
Remote Similarity	0.6541	NPC146798
Remote Similarity	0.6541	NPC249828
Remote Similarity	0.6541	NPC24404
Remote Similarity	0.6541	NPC85479
Remote Similarity	0.6536	NPC126637
Remote Similarity	0.6533	NPC307732
Remote Similarity	0.6533	NPC17840
Remote Similarity	0.6533	NPC247477
Remote Similarity	0.6533	NPC42292
Remote Similarity	0.6531	NPC93219
Remote Similarity	0.6531	NPC168259
Remote Similarity	0.6531	NPC244495
Remote Similarity	0.6528	NPC149246
Remote Similarity	0.6528	NPC146642
Remote Similarity	0.6528	NPC284078
Remote Similarity	0.6525	NPC203113
Remote Similarity	0.6519	NPC12640
Remote Similarity	0.6519	NPC201662
Remote Similarity	0.6519	NPC99836
Remote Similarity	0.6515	NPC10588
Remote Similarity	0.6515	NPC253746
Remote Similarity	0.651	NPC41263
Remote Similarity	0.651	NPC293453
Remote Similarity	0.651	NPC79332
Remote Similarity	0.6503	NPC283760
Remote Similarity	0.6503	NPC239697
Remote Similarity	0.65	NPC107240
Remote Similarity	0.6496	NPC75272
Remote Similarity	0.6496	NPC471954
Remote Similarity	0.6496	NPC79543
Remote Similarity	0.6496	NPC33728
Remote Similarity	0.6496	NPC71266
Remote Similarity	0.6496	NPC19808
Remote Similarity	0.6494	NPC317045
Remote Similarity	0.6494	NPC246177
Remote Similarity	0.6494	NPC471201
Remote Similarity	0.6493	NPC93831
Remote Similarity	0.649	NPC474753
Remote Similarity	0.649	NPC198249
Remote Similarity	0.6489	NPC260000
Remote Similarity	0.6489	NPC140619
Remote Similarity	0.6489	NPC291789
Remote Similarity	0.6488	NPC315388
Remote Similarity	0.6486	NPC321561
Remote Similarity	0.6484	NPC204210
Remote Similarity	0.6483	NPC215392
Remote Similarity	0.6483	NPC224273
Remote Similarity	0.6483	NPC267552
Remote Similarity	0.6483	NPC242895
Remote Similarity	0.6483	NPC143427
Remote Similarity	0.6483	NPC45438
Remote Similarity	0.6483	NPC196976
Remote Similarity	0.6483	NPC19174
Remote Similarity	0.6483	NPC115159
Remote Similarity	0.6483	NPC73532
Remote Similarity	0.6479	NPC38458
Remote Similarity	0.6479	NPC311737
Remote Similarity	0.6479	NPC121259
Remote Similarity	0.6475	NPC473521
Remote Similarity	0.6474	NPC326241
Remote Similarity	0.6471	NPC6913
Remote Similarity	0.6466	NPC294186
Remote Similarity	0.6466	NPC137415
Remote Similarity	0.6466	NPC143659
Remote Similarity	0.6466	NPC284011
Remote Similarity	0.6466	NPC192032
Remote Similarity	0.6466	NPC72947
Remote Similarity	0.6466	NPC166313
Remote Similarity	0.6466	NPC147310
Remote Similarity	0.6466	NPC11280
Remote Similarity	0.6466	NPC24407
Remote Similarity	0.6466	NPC100340
Remote Similarity	0.6463	NPC213224
Remote Similarity	0.6463	NPC6888

Drug Structure

External Identifiers

TTD	DIB014861
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	253.04
ALogP	-0.3689
MLogP	2.01
XLogP	0.582
HDA	3
HBD	3
Rotatable Bonds	6
TPSA	115.42
RO5 Violation	0