NPASS drugs

Drug Information

Drug ID:	NPD6642
Drug Name:	Cerivastatin
Molecular Formula:	C26H34FNO5
Canonical SMILES:	COCc1c(c2ccc(cc2)F)c(/C=C/[C@H](C[C@H](CC(=O)O)O)O)c(nc1C(C)C)C(C)C
Standard InCHI:	InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1
Standard InCHIKey:	SEERZIQQUAZTOL-ANMDKAQQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6642

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	175
0.1-0.2	830
0.2-0.3	2852
0.3-0.4	8773
0.4-0.5	11935
0.5-0.6	5072
0.6-0.7	1165
0.7-0.8	86
0.8-0.85	2
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	0.8297	NPC102008
Intermediate Similarity	0.8198	NPC191310
Intermediate Similarity	0.7933	NPC320394
Intermediate Similarity	0.7732	NPC314834
Intermediate Similarity	0.7708	NPC315638
Intermediate Similarity	0.7708	NPC314855
Intermediate Similarity	0.7708	NPC313796
Intermediate Similarity	0.7708	NPC313345
Intermediate Similarity	0.7697	NPC84347
Intermediate Similarity	0.7696	NPC317572
Intermediate Similarity	0.7668	NPC315545
Intermediate Similarity	0.7668	NPC314297
Intermediate Similarity	0.7565	NPC314648
Intermediate Similarity	0.7487	NPC280714
Intermediate Similarity	0.7459	NPC194040
Intermediate Similarity	0.7456	NPC161292
Intermediate Similarity	0.7387	NPC292517
Intermediate Similarity	0.7363	NPC30570
Intermediate Similarity	0.7351	NPC207851
Intermediate Similarity	0.7337	NPC471598
Intermediate Similarity	0.7283	NPC153769
Intermediate Similarity	0.7268	NPC283152
Intermediate Similarity	0.7263	NPC55493
Intermediate Similarity	0.7258	NPC62069
Intermediate Similarity	0.7234	NPC472323
Intermediate Similarity	0.7216	NPC241024
Intermediate Similarity	0.7196	NPC175474
Intermediate Similarity	0.716	NPC245657
Intermediate Similarity	0.7157	NPC162812
Intermediate Similarity	0.7157	NPC312645
Intermediate Similarity	0.715	NPC472752
Intermediate Similarity	0.7135	NPC279401
Intermediate Similarity	0.7135	NPC79293
Intermediate Similarity	0.7129	NPC476467
Intermediate Similarity	0.712	NPC134586
Intermediate Similarity	0.7105	NPC44354
Intermediate Similarity	0.7101	NPC280853
Intermediate Similarity	0.7097	NPC15840
Intermediate Similarity	0.7094	NPC89508
Intermediate Similarity	0.7092	NPC312870
Intermediate Similarity	0.7092	NPC199851
Intermediate Similarity	0.7092	NPC254240
Intermediate Similarity	0.7092	NPC294909
Intermediate Similarity	0.7092	NPC128265
Intermediate Similarity	0.7081	NPC211997
Intermediate Similarity	0.7081	NPC473850
Intermediate Similarity	0.7065	NPC303225
Intermediate Similarity	0.7062	NPC33949
Intermediate Similarity	0.7059	NPC285016
Intermediate Similarity	0.7056	NPC155792
Intermediate Similarity	0.705	NPC474905
Intermediate Similarity	0.7049	NPC249614
Intermediate Similarity	0.7049	NPC158129
Intermediate Similarity	0.7048	NPC473506
Intermediate Similarity	0.7042	NPC475720
Intermediate Similarity	0.7042	NPC474192
Intermediate Similarity	0.7041	NPC471594
Intermediate Similarity	0.7041	NPC471596
Intermediate Similarity	0.7039	NPC82070
Intermediate Similarity	0.7039	NPC322644
Intermediate Similarity	0.7039	NPC314270
Intermediate Similarity	0.7033	NPC57797
Intermediate Similarity	0.7033	NPC250807
Intermediate Similarity	0.7031	NPC469390
Intermediate Similarity	0.7027	NPC194724
Intermediate Similarity	0.7016	NPC183805
Intermediate Similarity	0.7015	NPC63041
Intermediate Similarity	0.7014	NPC477787
Intermediate Similarity	0.7014	NPC228377
Intermediate Similarity	0.7014	NPC124029
Intermediate Similarity	0.7014	NPC211920
Intermediate Similarity	0.7014	NPC328186
Intermediate Similarity	0.7014	NPC122968
Intermediate Similarity	0.701	NPC317752
Intermediate Similarity	0.7009	NPC473105
Intermediate Similarity	0.7005	NPC214428
Intermediate Similarity	0.7005	NPC81654
Intermediate Similarity	0.7005	NPC253482
Intermediate Similarity	0.7005	NPC79129
Intermediate Similarity	0.7005	NPC249150
Intermediate Similarity	0.7005	NPC52254
Intermediate Similarity	0.7005	NPC195461
Intermediate Similarity	0.7005	NPC313985
Intermediate Similarity	0.7005	NPC49196
Intermediate Similarity	0.7	NPC475137
Intermediate Similarity	0.7	NPC90415
Intermediate Similarity	0.7	NPC233727
Intermediate Similarity	0.7	NPC475498
Remote Similarity	0.6995	NPC471546
Remote Similarity	0.699	NPC52557
Remote Similarity	0.6989	NPC326575
Remote Similarity	0.6985	NPC165599
Remote Similarity	0.6981	NPC475362
Remote Similarity	0.6981	NPC471190
Remote Similarity	0.6981	NPC475644
Remote Similarity	0.6981	NPC470486
Remote Similarity	0.6981	NPC471977
Remote Similarity	0.698	NPC48042
Remote Similarity	0.698	NPC304179
Remote Similarity	0.698	NPC472550
Remote Similarity	0.6977	NPC35208
Remote Similarity	0.6971	NPC469439
Remote Similarity	0.6965	NPC475835
Remote Similarity	0.6965	NPC193238
Remote Similarity	0.6961	NPC244856
Remote Similarity	0.6961	NPC318299
Remote Similarity	0.6957	NPC187494
Remote Similarity	0.6954	NPC123395
Remote Similarity	0.6952	NPC76565
Remote Similarity	0.695	NPC137929
Remote Similarity	0.695	NPC164374
Remote Similarity	0.6949	NPC26872
Remote Similarity	0.6947	NPC79062
Remote Similarity	0.6947	NPC472107
Remote Similarity	0.6946	NPC234999
Remote Similarity	0.6942	NPC476114
Remote Similarity	0.6942	NPC477907
Remote Similarity	0.6942	NPC42678
Remote Similarity	0.6942	NPC477909
Remote Similarity	0.6935	NPC288943
Remote Similarity	0.6935	NPC24594
Remote Similarity	0.6935	NPC472122
Remote Similarity	0.6934	NPC475631
Remote Similarity	0.6934	NPC475600
Remote Similarity	0.6934	NPC476110
Remote Similarity	0.6934	NPC87152
Remote Similarity	0.6934	NPC146824
Remote Similarity	0.693	NPC237702
Remote Similarity	0.6927	NPC116573
Remote Similarity	0.6927	NPC61435
Remote Similarity	0.6923	NPC216428
Remote Similarity	0.6923	NPC474121
Remote Similarity	0.6919	NPC477902
Remote Similarity	0.6919	NPC21638
Remote Similarity	0.6916	NPC473689
Remote Similarity	0.6916	NPC96801
Remote Similarity	0.6916	NPC292416
Remote Similarity	0.6916	NPC316841
Remote Similarity	0.6916	NPC477906
Remote Similarity	0.6916	NPC150698
Remote Similarity	0.6915	NPC18661
Remote Similarity	0.6915	NPC277350
Remote Similarity	0.6915	NPC238457
Remote Similarity	0.6911	NPC160381
Remote Similarity	0.6909	NPC475648
Remote Similarity	0.6908	NPC471014
Remote Similarity	0.6908	NPC475408
Remote Similarity	0.6907	NPC280964
Remote Similarity	0.6907	NPC141915
Remote Similarity	0.6907	NPC114335
Remote Similarity	0.6905	NPC477788
Remote Similarity	0.6904	NPC50503
Remote Similarity	0.69	NPC476115
Remote Similarity	0.6898	NPC475426
Remote Similarity	0.6895	NPC470003
Remote Similarity	0.6893	NPC274842
Remote Similarity	0.6888	NPC245916
Remote Similarity	0.6884	NPC244839
Remote Similarity	0.6884	NPC319880
Remote Similarity	0.6884	NPC320324
Remote Similarity	0.6884	NPC30456
Remote Similarity	0.6881	NPC244741
Remote Similarity	0.6878	NPC472553
Remote Similarity	0.6878	NPC71037
Remote Similarity	0.6878	NPC113626
Remote Similarity	0.6878	NPC111732
Remote Similarity	0.6875	NPC144779
Remote Similarity	0.6875	NPC62367
Remote Similarity	0.6875	NPC294579
Remote Similarity	0.6872	NPC475271
Remote Similarity	0.6872	NPC230403
Remote Similarity	0.6872	NPC45850
Remote Similarity	0.6866	NPC57453
Remote Similarity	0.686	NPC74969
Remote Similarity	0.686	NPC477910
Remote Similarity	0.686	NPC62844
Remote Similarity	0.686	NPC193361
Remote Similarity	0.686	NPC470306
Remote Similarity	0.6859	NPC62510
Remote Similarity	0.6856	NPC472097
Remote Similarity	0.6856	NPC129909
Remote Similarity	0.6854	NPC475601
Remote Similarity	0.6849	NPC475816
Remote Similarity	0.6848	NPC470894
Remote Similarity	0.6847	NPC470190
Remote Similarity	0.6847	NPC470280
Remote Similarity	0.6845	NPC236424
Remote Similarity	0.6845	NPC306644
Remote Similarity	0.6842	NPC472104
Remote Similarity	0.6842	NPC84815
Remote Similarity	0.6842	NPC243058
Remote Similarity	0.6842	NPC301368
Remote Similarity	0.6842	NPC472444
Remote Similarity	0.684	NPC328154
Remote Similarity	0.684	NPC473449
Remote Similarity	0.6839	NPC111602
Remote Similarity	0.6839	NPC471323
Remote Similarity	0.6839	NPC102338
Remote Similarity	0.6839	NPC63199
Remote Similarity	0.6839	NPC196251

Drug Structure

NPD6642 OpenBabel08211710072D 36 37 0 0 1 0 0 0 0 0999 V2000 0.8660 -2.5000 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 2.0000 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 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -3.4641 -3.0000 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 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 0.8660 -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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 C 0 0 2 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 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 0.8660 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 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 16 1 0 0 0 0 4 16 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 17 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 22 1 0 0 0 0 14 33 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 24 1 0 0 0 0 18 27 1 0 0 0 0 19 10 1 1 0 0 0 19 29 1 0 0 0 0 20 12 1 1 0 0 0 20 30 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 31 2 0 0 0 0 23 32 1 0 0 0 0 25 28 2 0 0 0 0 26 28 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000403; DCL001003
DrugBank	DB00439
ChEMBL	CHEMBL1477
IUPHAR/BPS	2950
PharmaGKB	PA448897
KEGG Drug
PubChem CID	446156
ChEBI	3558
CAS Number	145599-86-6

Drug Properties

Molecular Weight	459.24
ALogP	0.5387
MLogP	3.55
XLogP	4.412
HDA	6
HBD	3
Rotatable Bonds	20
TPSA	99.88
RO5 Violation	1