NPASS drugs

Drug Information

Drug ID:	NPD6010
Drug Name:	dalvastatin
Molecular Formula:	C24H31FO3
Canonical SMILES:	O[C@H]1CC(=O)O[C@@H](C1)/C=C/C1=C(CC(CC1(C)C)(C)C)c1ccc(c(c1)C)F
Standard InCHI:	InChI=1S/C24H31FO3/c1-15-10-16(6-9-21(15)25)19-13-23(2,3)14-24(4,5)20(19)8-7-18-11-17(26)12-22(27)28-18/h6-10,17-18,26H,11-14H2,1-5H3/b8-7+/t17-,18-/m1/s1
Standard InCHIKey:	VDSBXXDKCUBMQC-HNGSOEQISA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6010

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	149
0.1-0.2	599
0.2-0.3	1439
0.3-0.4	3934
0.4-0.5	7635
0.5-0.6	14277
0.6-0.7	2691
0.7-0.8	165
0.8-0.85	1
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	0.8053	NPC20485
Intermediate Similarity	0.7934	NPC475827
Intermediate Similarity	0.7934	NPC474223
Intermediate Similarity	0.7823	NPC140118
Intermediate Similarity	0.7823	NPC12881
Intermediate Similarity	0.7818	NPC271475
Intermediate Similarity	0.7797	NPC172525
Intermediate Similarity	0.7787	NPC474222
Intermediate Similarity	0.7787	NPC475804
Intermediate Similarity	0.7742	NPC474159
Intermediate Similarity	0.7742	NPC474254
Intermediate Similarity	0.7692	NPC15850
Intermediate Similarity	0.7686	NPC45794
Intermediate Similarity	0.7686	NPC152812
Intermediate Similarity	0.7667	NPC471616
Intermediate Similarity	0.7593	NPC86987
Intermediate Similarity	0.7586	NPC47536
Intermediate Similarity	0.7583	NPC221275
Intermediate Similarity	0.7561	NPC204784
Intermediate Similarity	0.7521	NPC40178
Intermediate Similarity	0.75	NPC142326
Intermediate Similarity	0.75	NPC94751
Intermediate Similarity	0.75	NPC234337
Intermediate Similarity	0.75	NPC133389
Intermediate Similarity	0.75	NPC253681
Intermediate Similarity	0.75	NPC183339
Intermediate Similarity	0.7478	NPC19136
Intermediate Similarity	0.7462	NPC82712
Intermediate Similarity	0.746	NPC223351
Intermediate Similarity	0.7459	NPC470820
Intermediate Similarity	0.7438	NPC29607
Intermediate Similarity	0.7422	NPC470816
Intermediate Similarity	0.7402	NPC138798
Intermediate Similarity	0.7387	NPC206764
Intermediate Similarity	0.7381	NPC293831
Intermediate Similarity	0.7381	NPC369
Intermediate Similarity	0.7373	NPC475006
Intermediate Similarity	0.7368	NPC225079
Intermediate Similarity	0.7368	NPC469481
Intermediate Similarity	0.7368	NPC136810
Intermediate Similarity	0.7368	NPC128248
Intermediate Similarity	0.7368	NPC133809
Intermediate Similarity	0.7364	NPC171007
Intermediate Similarity	0.7364	NPC190849
Intermediate Similarity	0.7345	NPC120393
Intermediate Similarity	0.7344	NPC295664
Intermediate Similarity	0.7339	NPC254233
Intermediate Similarity	0.7333	NPC471188
Intermediate Similarity	0.7321	NPC469893
Intermediate Similarity	0.7317	NPC212891
Intermediate Similarity	0.7288	NPC21929
Intermediate Similarity	0.7281	NPC221825
Intermediate Similarity	0.7273	NPC306977
Intermediate Similarity	0.7273	NPC206414
Intermediate Similarity	0.7273	NPC141607
Intermediate Similarity	0.7273	NPC287055
Intermediate Similarity	0.7273	NPC477476
Intermediate Similarity	0.7273	NPC477475
Intermediate Similarity	0.7273	NPC242957
Intermediate Similarity	0.7273	NPC187725
Intermediate Similarity	0.7265	NPC471186
Intermediate Similarity	0.7257	NPC469890
Intermediate Similarity	0.7257	NPC469892
Intermediate Similarity	0.7257	NPC226041
Intermediate Similarity	0.7257	NPC477767
Intermediate Similarity	0.7257	NPC469891
Intermediate Similarity	0.7252	NPC225103
Intermediate Similarity	0.725	NPC475002
Intermediate Similarity	0.725	NPC95126
Intermediate Similarity	0.7231	NPC472706
Intermediate Similarity	0.7218	NPC80599
Intermediate Similarity	0.7218	NPC209851
Intermediate Similarity	0.7217	NPC264728
Intermediate Similarity	0.7213	NPC294458
Intermediate Similarity	0.7213	NPC87069
Intermediate Similarity	0.7203	NPC477251
Intermediate Similarity	0.7203	NPC85560
Intermediate Similarity	0.7203	NPC244933
Intermediate Similarity	0.7197	NPC473443
Intermediate Similarity	0.7197	NPC472388
Intermediate Similarity	0.7193	NPC476120
Intermediate Similarity	0.7188	NPC472703
Intermediate Similarity	0.7177	NPC242764
Intermediate Similarity	0.7177	NPC105141
Intermediate Similarity	0.7165	NPC472981
Intermediate Similarity	0.7154	NPC217111
Intermediate Similarity	0.7154	NPC275576
Intermediate Similarity	0.7154	NPC306740
Intermediate Similarity	0.7154	NPC215419
Intermediate Similarity	0.7143	NPC23453
Intermediate Similarity	0.7143	NPC202015
Intermediate Similarity	0.7132	NPC307139
Intermediate Similarity	0.7132	NPC472704
Intermediate Similarity	0.7132	NPC228739
Intermediate Similarity	0.713	NPC54647
Intermediate Similarity	0.7111	NPC126516
Intermediate Similarity	0.7109	NPC475328
Intermediate Similarity	0.7107	NPC210089
Intermediate Similarity	0.7107	NPC265513
Intermediate Similarity	0.7105	NPC278228
Intermediate Similarity	0.7101	NPC79921
Intermediate Similarity	0.7099	NPC470753
Intermediate Similarity	0.7099	NPC5486
Intermediate Similarity	0.7099	NPC169913
Intermediate Similarity	0.7099	NPC473220
Intermediate Similarity	0.7097	NPC9274
Intermediate Similarity	0.7091	NPC231591
Intermediate Similarity	0.7083	NPC469636
Intermediate Similarity	0.7077	NPC471758
Intermediate Similarity	0.7069	NPC158623
Intermediate Similarity	0.7069	NPC94487
Intermediate Similarity	0.7068	NPC131684
Intermediate Similarity	0.7068	NPC471832
Intermediate Similarity	0.7068	NPC475138
Intermediate Similarity	0.7059	NPC475905
Intermediate Similarity	0.7059	NPC194970
Intermediate Similarity	0.7059	NPC472316
Intermediate Similarity	0.7059	NPC474111
Intermediate Similarity	0.7059	NPC25385
Intermediate Similarity	0.7059	NPC475203
Intermediate Similarity	0.7059	NPC193640
Intermediate Similarity	0.7059	NPC51174
Intermediate Similarity	0.7059	NPC474376
Intermediate Similarity	0.7059	NPC472315
Intermediate Similarity	0.7059	NPC136962
Intermediate Similarity	0.7059	NPC329705
Intermediate Similarity	0.7059	NPC471864
Intermediate Similarity	0.7054	NPC473870
Intermediate Similarity	0.7054	NPC12016
Intermediate Similarity	0.7054	NPC182333
Intermediate Similarity	0.7054	NPC473871
Intermediate Similarity	0.7054	NPC273336
Intermediate Similarity	0.7054	NPC65627
Intermediate Similarity	0.7054	NPC77273
Intermediate Similarity	0.7049	NPC471189
Intermediate Similarity	0.7045	NPC472707
Intermediate Similarity	0.7045	NPC51448
Intermediate Similarity	0.7045	NPC115797
Intermediate Similarity	0.7043	NPC179411
Intermediate Similarity	0.7037	NPC475710
Intermediate Similarity	0.7031	NPC50872
Intermediate Similarity	0.7023	NPC477363
Intermediate Similarity	0.7023	NPC477366
Intermediate Similarity	0.7023	NPC45821
Intermediate Similarity	0.7023	NPC470818
Intermediate Similarity	0.7023	NPC100402
Intermediate Similarity	0.7023	NPC9180
Intermediate Similarity	0.7023	NPC470765
Intermediate Similarity	0.7023	NPC476033
Intermediate Similarity	0.7023	NPC79608
Intermediate Similarity	0.7018	NPC30361
Intermediate Similarity	0.7016	NPC473869
Intermediate Similarity	0.7015	NPC72915
Intermediate Similarity	0.7009	NPC44830
Intermediate Similarity	0.7009	NPC475978
Intermediate Similarity	0.7009	NPC474820
Intermediate Similarity	0.7007	NPC472804
Intermediate Similarity	0.7	NPC470007
Intermediate Similarity	0.7	NPC469742
Intermediate Similarity	0.7	NPC477362
Intermediate Similarity	0.7	NPC472373
Intermediate Similarity	0.7	NPC470815
Intermediate Similarity	0.7	NPC77691
Intermediate Similarity	0.7	NPC328107
Intermediate Similarity	0.7	NPC85511
Intermediate Similarity	0.7	NPC472801
Remote Similarity	0.6992	NPC470253
Remote Similarity	0.6992	NPC93287
Remote Similarity	0.6985	NPC203486
Remote Similarity	0.6985	NPC136994
Remote Similarity	0.6985	NPC88255
Remote Similarity	0.6985	NPC329913
Remote Similarity	0.6978	NPC476643
Remote Similarity	0.6977	NPC473889
Remote Similarity	0.6975	NPC321670
Remote Similarity	0.6972	NPC277053
Remote Similarity	0.6972	NPC301946
Remote Similarity	0.697	NPC473423
Remote Similarity	0.697	NPC477365
Remote Similarity	0.6967	NPC476003
Remote Similarity	0.6966	NPC329657
Remote Similarity	0.6963	NPC469499
Remote Similarity	0.696	NPC476476
Remote Similarity	0.696	NPC210531
Remote Similarity	0.6957	NPC39549
Remote Similarity	0.6957	NPC243893
Remote Similarity	0.6957	NPC262324
Remote Similarity	0.695	NPC477468
Remote Similarity	0.6949	NPC160382
Remote Similarity	0.6947	NPC472694
Remote Similarity	0.6947	NPC474532
Remote Similarity	0.6947	NPC317163
Remote Similarity	0.6947	NPC472693
Remote Similarity	0.6942	NPC114741
Remote Similarity	0.6942	NPC182549
Remote Similarity	0.6942	NPC475282
Remote Similarity	0.6935	NPC471721
Remote Similarity	0.6935	NPC169616
Remote Similarity	0.6935	NPC474363
Remote Similarity	0.6934	NPC477893

Drug Structure

NPD6010 OpenBabel08211708292D 29 31 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 4.8301 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 1.7321 -1.0000 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 0.8660 -2.5000 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 -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 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 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 4.3301 -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 -0.8660 -4.5000 0.0000 F 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 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 17 26 1 1 0 0 0 18 7 1 6 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005160
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	386.23
ALogP	3.5015
MLogP	3.66
XLogP	6.739
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	46.53
RO5 Violation	1