NPASS drugs

Drug Information

Drug ID:	NPD7777
Drug Name:	Atorvastatin
Molecular Formula:	C33H35FN2O5
Canonical SMILES:	OC(CC(CC(=O)[O-])O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=Nc1ccccc1)O
Standard InCHI:	InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1
Standard InCHIKey:	XUKUURHRXDUEBC-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD7777

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	195
0.1-0.2	993
0.2-0.3	3136
0.3-0.4	10122
0.4-0.5	12160
0.5-0.6	2508
0.6-0.7	1497
0.7-0.8	278
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	1.0	NPC102008
Intermediate Similarity	0.7952	NPC33949
Intermediate Similarity	0.7947	NPC472323
Intermediate Similarity	0.7819	NPC15840
Intermediate Similarity	0.77	NPC476874
Intermediate Similarity	0.7624	NPC314648
Intermediate Similarity	0.7619	NPC326575
Intermediate Similarity	0.7565	NPC79062
Intermediate Similarity	0.7565	NPC472107
Intermediate Similarity	0.7538	NPC175474
Intermediate Similarity	0.7534	NPC285343
Intermediate Similarity	0.7525	NPC193761
Intermediate Similarity	0.7524	NPC314834
Intermediate Similarity	0.7513	NPC472119
Intermediate Similarity	0.7513	NPC55493
Intermediate Similarity	0.7512	NPC79129
Intermediate Similarity	0.7512	NPC195461
Intermediate Similarity	0.7512	NPC81654
Intermediate Similarity	0.7512	NPC249150
Intermediate Similarity	0.7512	NPC49196
Intermediate Similarity	0.7512	NPC313985
Intermediate Similarity	0.75	NPC50503
Intermediate Similarity	0.75	NPC158129
Intermediate Similarity	0.7474	NPC24594
Intermediate Similarity	0.7474	NPC472122
Intermediate Similarity	0.7464	NPC478157
Intermediate Similarity	0.7463	NPC241024
Intermediate Similarity	0.7463	NPC315545
Intermediate Similarity	0.7463	NPC314297
Intermediate Similarity	0.7462	NPC472097
Intermediate Similarity	0.7455	NPC28945
Intermediate Similarity	0.7441	NPC281049
Intermediate Similarity	0.744	NPC234999
Intermediate Similarity	0.7429	NPC74969
Intermediate Similarity	0.7421	NPC469938
Intermediate Similarity	0.7415	NPC313345
Intermediate Similarity	0.7415	NPC314855
Intermediate Similarity	0.7415	NPC313796
Intermediate Similarity	0.7415	NPC315638
Intermediate Similarity	0.7413	NPC149708
Intermediate Similarity	0.7413	NPC52557
Intermediate Similarity	0.7413	NPC474916
Intermediate Similarity	0.7409	NPC113626
Intermediate Similarity	0.7397	NPC220852
Intermediate Similarity	0.7385	NPC14288
Intermediate Similarity	0.7385	NPC62510
Intermediate Similarity	0.7379	NPC53344
Intermediate Similarity	0.7371	NPC472104
Intermediate Similarity	0.7368	NPC75634
Intermediate Similarity	0.7361	NPC24370
Intermediate Similarity	0.7361	NPC319232
Intermediate Similarity	0.7361	NPC214142
Intermediate Similarity	0.7358	NPC187827
Intermediate Similarity	0.7358	NPC472105
Intermediate Similarity	0.7352	NPC54803
Intermediate Similarity	0.7352	NPC475720
Intermediate Similarity	0.7352	NPC321592
Intermediate Similarity	0.7352	NPC474192
Intermediate Similarity	0.7339	NPC223409
Intermediate Similarity	0.7339	NPC322135
Intermediate Similarity	0.7333	NPC258480
Intermediate Similarity	0.7333	NPC470003
Intermediate Similarity	0.733	NPC238457
Intermediate Similarity	0.7327	NPC261251
Intermediate Similarity	0.7313	NPC245916
Intermediate Similarity	0.7295	NPC323927
Intermediate Similarity	0.7294	NPC100547
Intermediate Similarity	0.7286	NPC475778
Intermediate Similarity	0.7282	NPC472109
Intermediate Similarity	0.7282	NPC472110
Intermediate Similarity	0.7281	NPC473506
Intermediate Similarity	0.7268	NPC162730
Intermediate Similarity	0.7265	NPC473565
Intermediate Similarity	0.7264	NPC181502
Intermediate Similarity	0.7264	NPC85066
Intermediate Similarity	0.7264	NPC469928
Intermediate Similarity	0.726	NPC258062
Intermediate Similarity	0.726	NPC95240
Intermediate Similarity	0.726	NPC127677
Intermediate Similarity	0.7259	NPC66210
Intermediate Similarity	0.7259	NPC315555
Intermediate Similarity	0.7259	NPC478077
Intermediate Similarity	0.7256	NPC473317
Intermediate Similarity	0.7255	NPC294909
Intermediate Similarity	0.7255	NPC254240
Intermediate Similarity	0.7255	NPC312870
Intermediate Similarity	0.7255	NPC128265
Intermediate Similarity	0.7255	NPC199851
Intermediate Similarity	0.7255	NPC214428
Intermediate Similarity	0.7251	NPC229348
Intermediate Similarity	0.725	NPC471448
Intermediate Similarity	0.7248	NPC34580
Intermediate Similarity	0.7248	NPC124920
Intermediate Similarity	0.7248	NPC118559
Intermediate Similarity	0.7248	NPC304307
Intermediate Similarity	0.7246	NPC277350
Intermediate Similarity	0.7246	NPC18661
Intermediate Similarity	0.7245	NPC207851
Intermediate Similarity	0.7236	NPC329858
Intermediate Similarity	0.7235	NPC141428
Intermediate Similarity	0.7235	NPC476818
Intermediate Similarity	0.7233	NPC476115
Intermediate Similarity	0.7233	NPC98715
Intermediate Similarity	0.7231	NPC71037
Intermediate Similarity	0.7225	NPC469743
Intermediate Similarity	0.7225	NPC478158
Intermediate Similarity	0.7216	NPC133261
Intermediate Similarity	0.7215	NPC475644
Intermediate Similarity	0.7215	NPC470486
Intermediate Similarity	0.7215	NPC471190
Intermediate Similarity	0.7215	NPC471977
Intermediate Similarity	0.7212	NPC225821
Intermediate Similarity	0.7212	NPC46225
Intermediate Similarity	0.7212	NPC474905
Intermediate Similarity	0.7207	NPC263937
Intermediate Similarity	0.7207	NPC94428
Intermediate Similarity	0.7204	NPC292517
Intermediate Similarity	0.7204	NPC472098
Intermediate Similarity	0.7202	NPC134586
Intermediate Similarity	0.7202	NPC150048
Intermediate Similarity	0.7202	NPC203754
Intermediate Similarity	0.72	NPC473763
Intermediate Similarity	0.72	NPC117244
Intermediate Similarity	0.7195	NPC30456
Intermediate Similarity	0.7194	NPC143533
Intermediate Similarity	0.7184	NPC474116
Intermediate Similarity	0.7184	NPC57398
Intermediate Similarity	0.7183	NPC476114
Intermediate Similarity	0.7183	NPC203614
Intermediate Similarity	0.7183	NPC30570
Intermediate Similarity	0.7183	NPC204491
Intermediate Similarity	0.7183	NPC330009
Intermediate Similarity	0.7182	NPC326363
Intermediate Similarity	0.7178	NPC276517
Intermediate Similarity	0.7172	NPC90415
Intermediate Similarity	0.717	NPC317752
Intermediate Similarity	0.7169	NPC475600
Intermediate Similarity	0.7169	NPC476110
Intermediate Similarity	0.7169	NPC211920
Intermediate Similarity	0.7169	NPC87152
Intermediate Similarity	0.7169	NPC475631
Intermediate Similarity	0.7169	NPC57690
Intermediate Similarity	0.7165	NPC211997
Intermediate Similarity	0.7165	NPC234987
Intermediate Similarity	0.7163	NPC472111
Intermediate Similarity	0.7163	NPC52254
Intermediate Similarity	0.7162	NPC284888
Intermediate Similarity	0.7162	NPC323752
Intermediate Similarity	0.7162	NPC473105
Intermediate Similarity	0.7157	NPC472284
Intermediate Similarity	0.7156	NPC235885
Intermediate Similarity	0.7156	NPC475816
Intermediate Similarity	0.7156	NPC125597
Intermediate Similarity	0.7156	NPC475137
Intermediate Similarity	0.7156	NPC475498
Intermediate Similarity	0.7156	NPC253482
Intermediate Similarity	0.715	NPC472285
Intermediate Similarity	0.715	NPC314333
Intermediate Similarity	0.715	NPC165599
Intermediate Similarity	0.7149	NPC475596
Intermediate Similarity	0.7149	NPC475303
Intermediate Similarity	0.7143	NPC271862
Intermediate Similarity	0.7143	NPC205403
Intermediate Similarity	0.7143	NPC469312
Intermediate Similarity	0.7143	NPC41318
Intermediate Similarity	0.7137	NPC475648
Intermediate Similarity	0.713	NPC35208
Intermediate Similarity	0.713	NPC327769
Intermediate Similarity	0.7129	NPC88008
Intermediate Similarity	0.7129	NPC473178
Intermediate Similarity	0.7129	NPC244741
Intermediate Similarity	0.7128	NPC213468
Intermediate Similarity	0.7128	NPC472443
Intermediate Similarity	0.7123	NPC87856
Intermediate Similarity	0.7123	NPC318299
Intermediate Similarity	0.7123	NPC151976
Intermediate Similarity	0.7116	NPC82070
Intermediate Similarity	0.7113	NPC84347
Intermediate Similarity	0.711	NPC76565
Intermediate Similarity	0.7107	NPC472108
Intermediate Similarity	0.7107	NPC139291
Intermediate Similarity	0.7107	NPC472444
Intermediate Similarity	0.7107	NPC19679
Intermediate Similarity	0.7103	NPC132211
Intermediate Similarity	0.7101	NPC328318
Intermediate Similarity	0.7101	NPC328596
Intermediate Similarity	0.71	NPC321708
Intermediate Similarity	0.71	NPC183805
Intermediate Similarity	0.7097	NPC2395
Intermediate Similarity	0.7094	NPC57994
Intermediate Similarity	0.7094	NPC289299
Intermediate Similarity	0.7092	NPC271792
Intermediate Similarity	0.7091	NPC228377
Intermediate Similarity	0.7091	NPC122968
Intermediate Similarity	0.7091	NPC328186
Intermediate Similarity	0.7091	NPC477787
Intermediate Similarity	0.7091	NPC124029
Intermediate Similarity	0.7089	NPC234078
Intermediate Similarity	0.7089	NPC267965
Intermediate Similarity	0.7089	NPC221100

Drug Structure

NPD7777 OpenBabel08211712032D 44 47 0 0 1 0 0 0 0 0999 V2000 -1.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8564 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6485 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 -2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6974 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 -0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 1.5135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3511 3.2361 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9334 3.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -2.1871 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -0.5909 0.0000 N 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 3.1646 1.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 4.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 3.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 4.8541 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4680 -2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 2.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 4.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 -2.5472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 25 2 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 24 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 36 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 31 1 0 0 0 0 22 29 1 0 0 0 0 23 32 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 2 0 0 0 0 28 40 1 0 0 0 0 29 30 1 0 0 0 0 29 32 2 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 36 1 0 0 0 0 32 36 1 0 0 0 0 33 35 2 3 0 0 0 33 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 41 44 1 0 0 0 0 M CHG 1 40 -1 M END $$$$

External Identifiers

TTD	DAP000553
DrugBank	DB01076
ChEMBL	CHEMBL1487
IUPHAR/BPS
PharmaGKB	PA448500
KEGG Drug	D07474
PubChem CID
ChEBI	39548
CAS Number	134523-00-5

Drug Properties

Molecular Weight	557.25
ALogP	-1.4844
MLogP	4.21
XLogP	8.128
HDA	7
HBD	3
Rotatable Bonds	19
TPSA	118.11
RO5 Violation	2