NPASS drugs

Drug Information

Drug ID:	NPD3656
Drug Name:	Roxatidine acetate
Molecular Formula:	C19H28N2O4
Canonical SMILES:	CC(=O)OCC(=NCCCOc1cccc(c1)CN1CCCCC1)O
Standard InCHI:	InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)
Standard InCHIKey:	SMTZFNFIKUPEJC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3656

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	97
0.1-0.2	784
0.2-0.3	3448
0.3-0.4	9239
0.4-0.5	3425
0.5-0.6	10579
0.6-0.7	3062
0.7-0.8	256
0.8-0.85	0
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	0.7868	NPC289330
Intermediate Similarity	0.7868	NPC17388
Intermediate Similarity	0.7868	NPC471308
Intermediate Similarity	0.7868	NPC160120
Intermediate Similarity	0.7868	NPC53596
Intermediate Similarity	0.7826	NPC471315
Intermediate Similarity	0.7826	NPC471314
Intermediate Similarity	0.7733	NPC161155
Intermediate Similarity	0.7733	NPC136951
Intermediate Similarity	0.7733	NPC97004
Intermediate Similarity	0.7682	NPC97282
Intermediate Similarity	0.7676	NPC172403
Intermediate Similarity	0.7639	NPC308885
Intermediate Similarity	0.7639	NPC255550
Intermediate Similarity	0.7622	NPC471321
Intermediate Similarity	0.7622	NPC471306
Intermediate Similarity	0.7609	NPC263835
Intermediate Similarity	0.7586	NPC93882
Intermediate Similarity	0.7586	NPC470392
Intermediate Similarity	0.7586	NPC130595
Intermediate Similarity	0.7569	NPC160193
Intermediate Similarity	0.7534	NPC313737
Intermediate Similarity	0.7534	NPC285078
Intermediate Similarity	0.7534	NPC6854
Intermediate Similarity	0.75	NPC301050
Intermediate Similarity	0.75	NPC131204
Intermediate Similarity	0.7483	NPC218530
Intermediate Similarity	0.7451	NPC313414
Intermediate Similarity	0.7448	NPC52029
Intermediate Similarity	0.7448	NPC195749
Intermediate Similarity	0.7448	NPC35961
Intermediate Similarity	0.7431	NPC186898
Intermediate Similarity	0.7431	NPC251571
Intermediate Similarity	0.7419	NPC428
Intermediate Similarity	0.7419	NPC476571
Intermediate Similarity	0.7419	NPC246587
Intermediate Similarity	0.7419	NPC135538
Intermediate Similarity	0.7419	NPC24233
Intermediate Similarity	0.7419	NPC147390
Intermediate Similarity	0.7417	NPC328750
Intermediate Similarity	0.7417	NPC188163
Intermediate Similarity	0.7417	NPC213206
Intermediate Similarity	0.7417	NPC474915
Intermediate Similarity	0.74	NPC36434
Intermediate Similarity	0.74	NPC231572
Intermediate Similarity	0.7397	NPC114102
Intermediate Similarity	0.7394	NPC217277
Intermediate Similarity	0.7379	NPC155838
Intermediate Similarity	0.7372	NPC103379
Intermediate Similarity	0.7372	NPC477565
Intermediate Similarity	0.7365	NPC284855
Intermediate Similarity	0.7365	NPC282477
Intermediate Similarity	0.7361	NPC301713
Intermediate Similarity	0.7355	NPC115144
Intermediate Similarity	0.7355	NPC179825
Intermediate Similarity	0.7355	NPC476151
Intermediate Similarity	0.7355	NPC191376
Intermediate Similarity	0.7355	NPC277857
Intermediate Similarity	0.7355	NPC321505
Intermediate Similarity	0.7351	NPC298821
Intermediate Similarity	0.7351	NPC314682
Intermediate Similarity	0.7347	NPC214869
Intermediate Similarity	0.7342	NPC133011
Intermediate Similarity	0.7342	NPC82285
Intermediate Similarity	0.7338	NPC185838
Intermediate Similarity	0.7338	NPC130926
Intermediate Similarity	0.7333	NPC471316
Intermediate Similarity	0.7325	NPC274026
Intermediate Similarity	0.731	NPC153990
Intermediate Similarity	0.7303	NPC123761
Intermediate Similarity	0.7303	NPC204546
Intermediate Similarity	0.7296	NPC56635
Intermediate Similarity	0.729	NPC132771
Intermediate Similarity	0.7286	NPC256369
Intermediate Similarity	0.7267	NPC416184
Intermediate Similarity	0.7267	NPC7018
Intermediate Similarity	0.7262	NPC304675
Intermediate Similarity	0.7261	NPC182119
Intermediate Similarity	0.725	NPC2413
Intermediate Similarity	0.725	NPC469817
Intermediate Similarity	0.725	NPC276588
Intermediate Similarity	0.725	NPC295691
Intermediate Similarity	0.725	NPC193949
Intermediate Similarity	0.725	NPC39701
Intermediate Similarity	0.725	NPC249797
Intermediate Similarity	0.725	NPC5238
Intermediate Similarity	0.725	NPC172765
Intermediate Similarity	0.725	NPC278799
Intermediate Similarity	0.725	NPC184026
Intermediate Similarity	0.725	NPC127674
Intermediate Similarity	0.725	NPC54379
Intermediate Similarity	0.725	NPC207757
Intermediate Similarity	0.725	NPC204828
Intermediate Similarity	0.725	NPC189266
Intermediate Similarity	0.725	NPC110416
Intermediate Similarity	0.7244	NPC51957
Intermediate Similarity	0.7244	NPC210437
Intermediate Similarity	0.7244	NPC16107
Intermediate Similarity	0.7244	NPC106295
Intermediate Similarity	0.7244	NPC476144
Intermediate Similarity	0.7237	NPC83289
Intermediate Similarity	0.7237	NPC189724
Intermediate Similarity	0.7237	NPC212850
Intermediate Similarity	0.7235	NPC32154
Intermediate Similarity	0.7234	NPC321133
Intermediate Similarity	0.723	NPC307123
Intermediate Similarity	0.723	NPC97870
Intermediate Similarity	0.723	NPC274732
Intermediate Similarity	0.723	NPC247018
Intermediate Similarity	0.7226	NPC110337
Intermediate Similarity	0.7219	NPC312770
Intermediate Similarity	0.7219	NPC14600
Intermediate Similarity	0.7219	NPC470707
Intermediate Similarity	0.7219	NPC474470
Intermediate Similarity	0.7219	NPC204848
Intermediate Similarity	0.7219	NPC160607
Intermediate Similarity	0.7219	NPC41473
Intermediate Similarity	0.7219	NPC237044
Intermediate Similarity	0.7219	NPC241704
Intermediate Similarity	0.7215	NPC88249
Intermediate Similarity	0.7215	NPC97221
Intermediate Similarity	0.7215	NPC192768
Intermediate Similarity	0.7215	NPC151895
Intermediate Similarity	0.7215	NPC220858
Intermediate Similarity	0.7212	NPC240841
Intermediate Similarity	0.7212	NPC317272
Intermediate Similarity	0.7212	NPC473693
Intermediate Similarity	0.7212	NPC42549
Intermediate Similarity	0.7212	NPC256012
Intermediate Similarity	0.7212	NPC471568
Intermediate Similarity	0.7212	NPC268503
Intermediate Similarity	0.7212	NPC250846
Intermediate Similarity	0.7208	NPC128019
Intermediate Similarity	0.7208	NPC136860
Intermediate Similarity	0.7208	NPC476567
Intermediate Similarity	0.7205	NPC147091
Intermediate Similarity	0.7205	NPC247639
Intermediate Similarity	0.7205	NPC25084
Intermediate Similarity	0.72	NPC277042
Intermediate Similarity	0.72	NPC136330
Intermediate Similarity	0.72	NPC205178
Intermediate Similarity	0.72	NPC230698
Intermediate Similarity	0.72	NPC196609
Intermediate Similarity	0.72	NPC251454
Intermediate Similarity	0.72	NPC255817
Intermediate Similarity	0.72	NPC73883
Intermediate Similarity	0.7197	NPC471032
Intermediate Similarity	0.7197	NPC7467
Intermediate Similarity	0.7197	NPC470935
Intermediate Similarity	0.7197	NPC475959
Intermediate Similarity	0.7188	NPC140915
Intermediate Similarity	0.7188	NPC18249
Intermediate Similarity	0.7188	NPC305700
Intermediate Similarity	0.7188	NPC197741
Intermediate Similarity	0.7188	NPC10221
Intermediate Similarity	0.7188	NPC187028
Intermediate Similarity	0.7183	NPC83279
Intermediate Similarity	0.7181	NPC160692
Intermediate Similarity	0.7176	NPC474325
Intermediate Similarity	0.7171	NPC299583
Intermediate Similarity	0.717	NPC476568
Intermediate Similarity	0.717	NPC476579
Intermediate Similarity	0.7169	NPC474324
Intermediate Similarity	0.7169	NPC57812
Intermediate Similarity	0.7163	NPC37858
Intermediate Similarity	0.716	NPC49353
Intermediate Similarity	0.7152	NPC186617
Intermediate Similarity	0.7152	NPC99078
Intermediate Similarity	0.7135	NPC474745
Intermediate Similarity	0.7133	NPC167096
Intermediate Similarity	0.7133	NPC473463
Intermediate Similarity	0.7126	NPC83198
Intermediate Similarity	0.7126	NPC475845
Intermediate Similarity	0.7126	NPC66573
Intermediate Similarity	0.7126	NPC204908
Intermediate Similarity	0.7125	NPC148898
Intermediate Similarity	0.7123	NPC218323
Intermediate Similarity	0.7123	NPC251466
Intermediate Similarity	0.7117	NPC216816
Intermediate Similarity	0.7117	NPC59028
Intermediate Similarity	0.7117	NPC92191
Intermediate Similarity	0.7105	NPC252107
Intermediate Similarity	0.7105	NPC318591
Intermediate Similarity	0.7105	NPC220923
Intermediate Similarity	0.7105	NPC253429
Intermediate Similarity	0.7105	NPC231163
Intermediate Similarity	0.7095	NPC470706
Intermediate Similarity	0.7092	NPC159916
Intermediate Similarity	0.7091	NPC59567
Intermediate Similarity	0.7086	NPC180647
Intermediate Similarity	0.7083	NPC474708
Intermediate Similarity	0.7081	NPC2295
Intermediate Similarity	0.7081	NPC207675
Intermediate Similarity	0.7081	NPC477564
Intermediate Similarity	0.7081	NPC212699
Intermediate Similarity	0.708	NPC166837
Intermediate Similarity	0.7073	NPC205167
Intermediate Similarity	0.7073	NPC18402
Intermediate Similarity	0.7073	NPC158900
Intermediate Similarity	0.7063	NPC277669

Drug Structure

NPD3656 OpenBabel08211703112D 26 27 0 0 0 0 0 0 0 0999 V2000 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 -3.4641 -3.0000 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 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 22 2 0 0 0 0 16 25 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 3 0 0 0 19 23 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08806
ChEMBL	CHEMBL46102
IUPHAR/BPS
PharmaGKB	PA165958424
KEGG Drug	D08495
PubChem CID
ChEBI	94758
CAS Number	78628-28-1

Drug Properties

Molecular Weight	348.20
ALogP	-1.8237
MLogP	2.89
XLogP	2.737
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	71.36
RO5 Violation	0