NPASS drugs

Drug Information

Drug ID:	NPD9570
Drug Name:	Droxidopa
Molecular Formula:	C9H11NO5
Canonical SMILES:	OC(=O)[C@H]([C@@H](c1ccc(c(c1)O)O)O)N
Standard InCHI:	InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1
Standard InCHIKey:	QXWYKJLNLSIPIN-JGVFFNPUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9570

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	127
0.1-0.2	683
0.2-0.3	2492
0.3-0.4	7781
0.4-0.5	6014
0.5-0.6	8196
0.6-0.7	5295
0.7-0.8	284
0.8-0.85	9
0.85-0.9	5
0.9-0.95	4
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	0.9231	NPC16031
High Similarity	0.9231	NPC161593
High Similarity	0.9231	NPC145888
High Similarity	0.9098	NPC88667
High Similarity	0.8722	NPC321561
High Similarity	0.8615	NPC118522
High Similarity	0.8615	NPC169207
High Similarity	0.8615	NPC115627
High Similarity	0.8582	NPC66518
Intermediate Similarity	0.8308	NPC188867
Intermediate Similarity	0.8308	NPC281686
Intermediate Similarity	0.8308	NPC106551
Intermediate Similarity	0.8227	NPC6913
Intermediate Similarity	0.8182	NPC63126
Intermediate Similarity	0.8175	NPC323775
Intermediate Similarity	0.8175	NPC236347
Intermediate Similarity	0.812	NPC239697
Intermediate Similarity	0.8	NPC146422
Intermediate Similarity	0.7943	NPC329595
Intermediate Similarity	0.7943	NPC326599
Intermediate Similarity	0.7941	NPC27581
Intermediate Similarity	0.791	NPC317784
Intermediate Similarity	0.791	NPC142638
Intermediate Similarity	0.7868	NPC326079
Intermediate Similarity	0.7846	NPC222084
Intermediate Similarity	0.782	NPC4665
Intermediate Similarity	0.781	NPC322332
Intermediate Similarity	0.7803	NPC148969
Intermediate Similarity	0.7769	NPC145638
Intermediate Similarity	0.7769	NPC290566
Intermediate Similarity	0.7721	NPC319950
Intermediate Similarity	0.7703	NPC13696
Intermediate Similarity	0.7698	NPC318777
Intermediate Similarity	0.7681	NPC472271
Intermediate Similarity	0.7676	NPC325651
Intermediate Similarity	0.7671	NPC470990
Intermediate Similarity	0.7664	NPC34634
Intermediate Similarity	0.7664	NPC265454
Intermediate Similarity	0.7647	NPC85276
Intermediate Similarity	0.7647	NPC104514
Intermediate Similarity	0.7603	NPC106406
Intermediate Similarity	0.7554	NPC142577
Intermediate Similarity	0.7537	NPC264558
Intermediate Similarity	0.7518	NPC85565
Intermediate Similarity	0.75	NPC86900
Intermediate Similarity	0.75	NPC326187
Intermediate Similarity	0.7482	NPC98305
Intermediate Similarity	0.745	NPC308976
Intermediate Similarity	0.7448	NPC195292
Intermediate Similarity	0.7448	NPC48909
Intermediate Similarity	0.7448	NPC45191
Intermediate Similarity	0.7447	NPC13020
Intermediate Similarity	0.7447	NPC140359
Intermediate Similarity	0.7445	NPC137096
Intermediate Similarity	0.7438	NPC158900
Intermediate Similarity	0.7432	NPC473052
Intermediate Similarity	0.7432	NPC123988
Intermediate Similarity	0.7432	NPC473055
Intermediate Similarity	0.7429	NPC474862
Intermediate Similarity	0.7426	NPC213
Intermediate Similarity	0.7426	NPC10286
Intermediate Similarity	0.7415	NPC307006
Intermediate Similarity	0.7415	NPC129889
Intermediate Similarity	0.7415	NPC471749
Intermediate Similarity	0.7413	NPC476353
Intermediate Similarity	0.74	NPC469360
Intermediate Similarity	0.74	NPC91953
Intermediate Similarity	0.7397	NPC318799
Intermediate Similarity	0.7397	NPC208757
Intermediate Similarity	0.7385	NPC12278
Intermediate Similarity	0.7383	NPC322526
Intermediate Similarity	0.7365	NPC474895
Intermediate Similarity	0.7361	NPC296712
Intermediate Similarity	0.7358	NPC37205
Intermediate Similarity	0.7358	NPC160931
Intermediate Similarity	0.7357	NPC284078
Intermediate Similarity	0.7353	NPC221870
Intermediate Similarity	0.7353	NPC142599
Intermediate Similarity	0.7351	NPC179505
Intermediate Similarity	0.7351	NPC156709
Intermediate Similarity	0.7338	NPC109371
Intermediate Similarity	0.7338	NPC470215
Intermediate Similarity	0.7338	NPC156654
Intermediate Similarity	0.7338	NPC470214
Intermediate Similarity	0.7333	NPC84789
Intermediate Similarity	0.7333	NPC302583
Intermediate Similarity	0.7333	NPC259800
Intermediate Similarity	0.7333	NPC197921
Intermediate Similarity	0.7333	NPC100558
Intermediate Similarity	0.7333	NPC282087
Intermediate Similarity	0.7333	NPC318984
Intermediate Similarity	0.7333	NPC328137
Intermediate Similarity	0.7333	NPC241086
Intermediate Similarity	0.7333	NPC318028
Intermediate Similarity	0.7333	NPC310252
Intermediate Similarity	0.7333	NPC317741
Intermediate Similarity	0.7329	NPC326966
Intermediate Similarity	0.7329	NPC142985
Intermediate Similarity	0.7315	NPC158325
Intermediate Similarity	0.7315	NPC103398
Intermediate Similarity	0.7315	NPC180171
Intermediate Similarity	0.7308	NPC68055
Intermediate Similarity	0.7305	NPC194416
Intermediate Similarity	0.7305	NPC177291
Intermediate Similarity	0.7303	NPC470991
Intermediate Similarity	0.7292	NPC251407
Intermediate Similarity	0.7292	NPC322366
Intermediate Similarity	0.7292	NPC147192
Intermediate Similarity	0.7292	NPC475695
Intermediate Similarity	0.7292	NPC168653
Intermediate Similarity	0.7285	NPC251439
Intermediate Similarity	0.7279	NPC469480
Intermediate Similarity	0.7279	NPC198388
Intermediate Similarity	0.7273	NPC288945
Intermediate Similarity	0.7267	NPC471201
Intermediate Similarity	0.7266	NPC86198
Intermediate Similarity	0.726	NPC226855
Intermediate Similarity	0.7254	NPC469927
Intermediate Similarity	0.7248	NPC64205
Intermediate Similarity	0.7248	NPC6570
Intermediate Similarity	0.7248	NPC204582
Intermediate Similarity	0.7241	NPC12022
Intermediate Similarity	0.7241	NPC20287
Intermediate Similarity	0.7241	NPC158654
Intermediate Similarity	0.7241	NPC20404
Intermediate Similarity	0.7241	NPC293641
Intermediate Similarity	0.7241	NPC281020
Intermediate Similarity	0.7234	NPC56634
Intermediate Similarity	0.7231	NPC110764
Intermediate Similarity	0.723	NPC25581
Intermediate Similarity	0.723	NPC5419
Intermediate Similarity	0.723	NPC18074
Intermediate Similarity	0.723	NPC61
Intermediate Similarity	0.7222	NPC280767
Intermediate Similarity	0.7222	NPC132921
Intermediate Similarity	0.7219	NPC279676
Intermediate Similarity	0.7219	NPC326860
Intermediate Similarity	0.7219	NPC197239
Intermediate Similarity	0.7219	NPC67349
Intermediate Similarity	0.7214	NPC70084
Intermediate Similarity	0.7206	NPC48525
Intermediate Similarity	0.7194	NPC200988
Intermediate Similarity	0.7194	NPC145023
Intermediate Similarity	0.7194	NPC610
Intermediate Similarity	0.7194	NPC175799
Intermediate Similarity	0.7192	NPC278308
Intermediate Similarity	0.7192	NPC478147
Intermediate Similarity	0.719	NPC106183
Intermediate Similarity	0.719	NPC100675
Intermediate Similarity	0.7181	NPC155209
Intermediate Similarity	0.7181	NPC168799
Intermediate Similarity	0.7171	NPC37250
Intermediate Similarity	0.7171	NPC302857
Intermediate Similarity	0.7171	NPC152942
Intermediate Similarity	0.7171	NPC175552
Intermediate Similarity	0.7171	NPC142703
Intermediate Similarity	0.7171	NPC278068
Intermediate Similarity	0.7171	NPC219428
Intermediate Similarity	0.7163	NPC260837
Intermediate Similarity	0.7162	NPC300020
Intermediate Similarity	0.7162	NPC328070
Intermediate Similarity	0.7162	NPC33338
Intermediate Similarity	0.7162	NPC302171
Intermediate Similarity	0.7162	NPC244866
Intermediate Similarity	0.7161	NPC470130
Intermediate Similarity	0.7161	NPC183824
Intermediate Similarity	0.7161	NPC17760
Intermediate Similarity	0.7153	NPC471485
Intermediate Similarity	0.7152	NPC48202
Intermediate Similarity	0.7152	NPC475111
Intermediate Similarity	0.7143	NPC309434
Intermediate Similarity	0.7143	NPC1786
Intermediate Similarity	0.7143	NPC294902
Intermediate Similarity	0.7143	NPC1075
Intermediate Similarity	0.7143	NPC317592
Intermediate Similarity	0.7134	NPC209463
Intermediate Similarity	0.7133	NPC248150
Intermediate Similarity	0.7133	NPC471110
Intermediate Similarity	0.7133	NPC225710
Intermediate Similarity	0.7132	NPC187583
Intermediate Similarity	0.7132	NPC179002
Intermediate Similarity	0.7132	NPC257430
Intermediate Similarity	0.7124	NPC274891
Intermediate Similarity	0.7124	NPC26241
Intermediate Similarity	0.7124	NPC476819
Intermediate Similarity	0.7124	NPC295492
Intermediate Similarity	0.7124	NPC476820
Intermediate Similarity	0.7124	NPC147379
Intermediate Similarity	0.7124	NPC474875
Intermediate Similarity	0.7124	NPC203351
Intermediate Similarity	0.7124	NPC303683
Intermediate Similarity	0.7124	NPC205751
Intermediate Similarity	0.7123	NPC477839
Intermediate Similarity	0.7123	NPC214620
Intermediate Similarity	0.7122	NPC61062
Intermediate Similarity	0.7122	NPC277394
Intermediate Similarity	0.7122	NPC299252
Intermediate Similarity	0.7115	NPC223185
Intermediate Similarity	0.7111	NPC71266
Intermediate Similarity	0.7105	NPC170742

Drug Structure

NPD9570 OpenBabel08211713452D 21 21 0 0 1 0 0 0 0 0999 V2000 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 7 10 1 0 0 0 0 8 13 1 1 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001468
DrugBank	DB06262
ChEMBL	CHEMBL2103827
IUPHAR/BPS	7391
PharmaGKB	PA164748386
KEGG Drug	D01277
PubChem CID	92974
ChEBI	31524
CAS Number	23651-95-8

Drug Properties

Molecular Weight	213.06
ALogP	-2.5781
MLogP	1.79
XLogP	-3.141
HDA	4
HBD	5
Rotatable Bonds	8
TPSA	124.01
RO5 Violation	0