NPASS drugs

Drug Information

Drug ID:	NPD5898
Drug Name:	Fluvastatin
Molecular Formula:	C24H26FNO4
Canonical SMILES:	OC(=O)CC(CC(/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O
Standard InCHI:	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
Standard InCHIKey:	FJLGEFLZQAZZCD-VAWYXSNFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5898

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	172
0.1-0.2	903
0.2-0.3	3625
0.3-0.4	12119
0.4-0.5	10467
0.5-0.6	2038
0.6-0.7	1325
0.7-0.8	239
0.8-0.85	1
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	0.882	NPC102008
Intermediate Similarity	0.8011	NPC472323
Intermediate Similarity	0.7877	NPC15840
Intermediate Similarity	0.7853	NPC469938
Intermediate Similarity	0.7772	NPC175474
Intermediate Similarity	0.7765	NPC326575
Intermediate Similarity	0.7747	NPC470003
Intermediate Similarity	0.7735	NPC113626
Intermediate Similarity	0.7656	NPC476874
Intermediate Similarity	0.7644	NPC79129
Intermediate Similarity	0.7644	NPC81654
Intermediate Similarity	0.7644	NPC249150
Intermediate Similarity	0.7644	NPC195461
Intermediate Similarity	0.7644	NPC49196
Intermediate Similarity	0.7644	NPC313985
Intermediate Similarity	0.7632	NPC50503
Intermediate Similarity	0.7611	NPC472122
Intermediate Similarity	0.7611	NPC24594
Intermediate Similarity	0.7609	NPC79062
Intermediate Similarity	0.7609	NPC472107
Intermediate Similarity	0.7539	NPC149708
Intermediate Similarity	0.7527	NPC213468
Intermediate Similarity	0.7514	NPC470507
Intermediate Similarity	0.75	NPC472097
Intermediate Similarity	0.75	NPC472104
Intermediate Similarity	0.7486	NPC187827
Intermediate Similarity	0.7486	NPC472105
Intermediate Similarity	0.7474	NPC181502
Intermediate Similarity	0.7474	NPC85066
Intermediate Similarity	0.7473	NPC234987
Intermediate Similarity	0.7459	NPC472119
Intermediate Similarity	0.7448	NPC52557
Intermediate Similarity	0.7446	NPC71037
Intermediate Similarity	0.7444	NPC158129
Intermediate Similarity	0.7436	NPC476115
Intermediate Similarity	0.7419	NPC62510
Intermediate Similarity	0.7407	NPC129909
Intermediate Similarity	0.7405	NPC472109
Intermediate Similarity	0.7405	NPC143533
Intermediate Similarity	0.7405	NPC472110
Intermediate Similarity	0.7404	NPC33949
Intermediate Similarity	0.7403	NPC34508
Intermediate Similarity	0.738	NPC478077
Intermediate Similarity	0.738	NPC235684
Intermediate Similarity	0.7371	NPC312870
Intermediate Similarity	0.7371	NPC199851
Intermediate Similarity	0.7371	NPC128265
Intermediate Similarity	0.7371	NPC254240
Intermediate Similarity	0.7371	NPC294909
Intermediate Similarity	0.7368	NPC55493
Intermediate Similarity	0.7366	NPC258480
Intermediate Similarity	0.736	NPC18661
Intermediate Similarity	0.736	NPC238457
Intermediate Similarity	0.736	NPC40779
Intermediate Similarity	0.7348	NPC6982
Intermediate Similarity	0.7347	NPC98715
Intermediate Similarity	0.7344	NPC245916
Intermediate Similarity	0.7337	NPC270009
Intermediate Similarity	0.7337	NPC133261
Intermediate Similarity	0.7337	NPC478158
Intermediate Similarity	0.7333	NPC300183
Intermediate Similarity	0.7333	NPC78020
Intermediate Similarity	0.7323	NPC225821
Intermediate Similarity	0.7323	NPC46225
Intermediate Similarity	0.7323	NPC474905
Intermediate Similarity	0.7322	NPC267885
Intermediate Similarity	0.732	NPC241024
Intermediate Similarity	0.7312	NPC159125
Intermediate Similarity	0.7304	NPC281049
Intermediate Similarity	0.7302	NPC321708
Intermediate Similarity	0.7297	NPC24864
Intermediate Similarity	0.7292	NPC289299
Intermediate Similarity	0.7292	NPC57994
Intermediate Similarity	0.7287	NPC315555
Intermediate Similarity	0.7287	NPC66210
Intermediate Similarity	0.7286	NPC258062
Intermediate Similarity	0.7286	NPC127677
Intermediate Similarity	0.7283	NPC37548
Intermediate Similarity	0.7283	NPC14325
Intermediate Similarity	0.7283	NPC28848
Intermediate Similarity	0.7268	NPC189812
Intermediate Similarity	0.7268	NPC203468
Intermediate Similarity	0.7268	NPC149155
Intermediate Similarity	0.7268	NPC329688
Intermediate Similarity	0.7268	NPC110500
Intermediate Similarity	0.7268	NPC474916
Intermediate Similarity	0.7263	NPC311276
Intermediate Similarity	0.7263	NPC206967
Intermediate Similarity	0.7253	NPC126492
Intermediate Similarity	0.725	NPC477548
Intermediate Similarity	0.7243	NPC472443
Intermediate Similarity	0.7243	NPC248462
Intermediate Similarity	0.7243	NPC248041
Intermediate Similarity	0.7243	NPC219336
Intermediate Similarity	0.7243	NPC283219
Intermediate Similarity	0.7243	NPC126709
Intermediate Similarity	0.7232	NPC469762
Intermediate Similarity	0.7225	NPC473763
Intermediate Similarity	0.7225	NPC117244
Intermediate Similarity	0.7219	NPC472108
Intermediate Similarity	0.7219	NPC139291
Intermediate Similarity	0.7219	NPC104483
Intermediate Similarity	0.7211	NPC63199
Intermediate Similarity	0.7211	NPC102338
Intermediate Similarity	0.7211	NPC111602
Intermediate Similarity	0.7211	NPC61435
Intermediate Similarity	0.7211	NPC196251
Intermediate Similarity	0.7208	NPC193761
Intermediate Similarity	0.7206	NPC476114
Intermediate Similarity	0.7196	NPC94752
Intermediate Similarity	0.7196	NPC311858
Intermediate Similarity	0.7192	NPC229348
Intermediate Similarity	0.7189	NPC293472
Intermediate Similarity	0.7189	NPC64436
Intermediate Similarity	0.7189	NPC14113
Intermediate Similarity	0.7189	NPC15573
Intermediate Similarity	0.7189	NPC217372
Intermediate Similarity	0.7189	NPC145885
Intermediate Similarity	0.7189	NPC183662
Intermediate Similarity	0.7189	NPC84827
Intermediate Similarity	0.7184	NPC187951
Intermediate Similarity	0.7184	NPC52254
Intermediate Similarity	0.7177	NPC141428
Intermediate Similarity	0.7175	NPC469785
Intermediate Similarity	0.7166	NPC192270
Intermediate Similarity	0.7164	NPC162860
Intermediate Similarity	0.7164	NPC271862
Intermediate Similarity	0.7159	NPC200743
Intermediate Similarity	0.7158	NPC470498
Intermediate Similarity	0.7157	NPC478157
Intermediate Similarity	0.7157	NPC313640
Intermediate Similarity	0.7151	NPC81229
Intermediate Similarity	0.7151	NPC255229
Intermediate Similarity	0.7151	NPC55772
Intermediate Similarity	0.715	NPC53344
Intermediate Similarity	0.715	NPC323927
Intermediate Similarity	0.7143	NPC87856
Intermediate Similarity	0.7143	NPC151976
Intermediate Similarity	0.7143	NPC201700
Intermediate Similarity	0.7143	NPC207020
Intermediate Similarity	0.7143	NPC75634
Intermediate Similarity	0.7143	NPC192674
Intermediate Similarity	0.7143	NPC280290
Intermediate Similarity	0.7136	NPC82070
Intermediate Similarity	0.7136	NPC314648
Intermediate Similarity	0.7135	NPC134586
Intermediate Similarity	0.7135	NPC150048
Intermediate Similarity	0.7135	NPC121903
Intermediate Similarity	0.7135	NPC203754
Intermediate Similarity	0.7135	NPC129721
Intermediate Similarity	0.7129	NPC234999
Intermediate Similarity	0.7128	NPC472444
Intermediate Similarity	0.7128	NPC469358
Intermediate Similarity	0.7122	NPC204491
Intermediate Similarity	0.7122	NPC203614
Intermediate Similarity	0.7119	NPC38736
Intermediate Similarity	0.7115	NPC2395
Intermediate Similarity	0.7113	NPC19692
Intermediate Similarity	0.7113	NPC220151
Intermediate Similarity	0.7112	NPC469896
Intermediate Similarity	0.7112	NPC91179
Intermediate Similarity	0.7111	NPC194881
Intermediate Similarity	0.7109	NPC57690
Intermediate Similarity	0.7108	NPC221100
Intermediate Similarity	0.7108	NPC234078
Intermediate Similarity	0.7108	NPC267965
Intermediate Similarity	0.7105	NPC99428
Intermediate Similarity	0.7098	NPC472292
Intermediate Similarity	0.7097	NPC111275
Intermediate Similarity	0.7097	NPC211997
Intermediate Similarity	0.7097	NPC151939
Intermediate Similarity	0.7095	NPC235885
Intermediate Similarity	0.709	NPC228835
Intermediate Similarity	0.7088	NPC54988
Intermediate Similarity	0.7083	NPC329858
Intermediate Similarity	0.7079	NPC469743
Intermediate Similarity	0.7079	NPC285469
Intermediate Similarity	0.7077	NPC472293
Intermediate Similarity	0.7077	NPC472116
Intermediate Similarity	0.7072	NPC21174
Intermediate Similarity	0.7072	NPC271797
Intermediate Similarity	0.7072	NPC102423
Intermediate Similarity	0.7072	NPC476118
Intermediate Similarity	0.7071	NPC475506
Intermediate Similarity	0.7065	NPC54420
Intermediate Similarity	0.7062	NPC25008
Intermediate Similarity	0.7062	NPC73952
Intermediate Similarity	0.7062	NPC247735
Intermediate Similarity	0.7062	NPC469760
Intermediate Similarity	0.7062	NPC472210
Intermediate Similarity	0.7062	NPC259644
Intermediate Similarity	0.7062	NPC81802
Intermediate Similarity	0.7062	NPC469765
Intermediate Similarity	0.7062	NPC269886
Intermediate Similarity	0.7062	NPC472295
Intermediate Similarity	0.7062	NPC469763
Intermediate Similarity	0.7062	NPC469786
Intermediate Similarity	0.7059	NPC215795
Intermediate Similarity	0.7059	NPC176199
Intermediate Similarity	0.7056	NPC472296

Drug Structure

NPD5898 OpenBabel08211708292D 33 35 0 0 1 0 0 0 0 0999 V2000 -0.1810 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 -1.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 -1.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9018 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -2.1085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9507 -2.4686 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 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 -5.6449 -2.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 3.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0486 -3.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 -3.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5960 -2.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4370 -3.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -3.7558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 -4.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 -4.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 30 33 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	411.18
ALogP	-0.5015
MLogP	3.44
XLogP	4.958
HDA	5
HBD	3
Rotatable Bonds	14
TPSA	82.69
RO5 Violation	0