NPASS drugs

Drug Information

Drug ID:	NPD5778
Drug Name:	Pravastatin Sodium
Molecular Formula:	C23H36O7.Na
Canonical SMILES:	CC[C@@H](C(=O)O[C@H]1C[C@H](O)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)[O-])O)O)[C@H](C=C2)C)C.[Na+]
Standard InCHI:	InChI=1S/C23H36O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1/t13-,14-,16+,17+,18+,19-,20-,22-;/m0./s1
Standard InCHIKey:	VWBQYTRBTXKKOG-IYNICTALSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5778

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	127
0.1-0.2	604
0.2-0.3	2253
0.3-0.4	4197
0.4-0.5	10681
0.5-0.6	6398
0.6-0.7	5397
0.7-0.8	1215
0.8-0.85	11
0.85-0.9	3
0.9-0.95	2
0.95-1	2

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	0.9651	NPC118193
High Similarity	0.9651	NPC256902
High Similarity	0.9205	NPC97577
High Similarity	0.9	NPC36491
High Similarity	0.8977	NPC86005
High Similarity	0.8864	NPC475753
High Similarity	0.8764	NPC477959
Intermediate Similarity	0.8478	NPC313670
Intermediate Similarity	0.8229	NPC195645
Intermediate Similarity	0.8229	NPC180722
Intermediate Similarity	0.8229	NPC165332
Intermediate Similarity	0.8043	NPC476982
Intermediate Similarity	0.8043	NPC116575
Intermediate Similarity	0.8021	NPC470958
Intermediate Similarity	0.8021	NPC5418
Intermediate Similarity	0.8021	NPC470957
Intermediate Similarity	0.802	NPC239162
Intermediate Similarity	0.8	NPC478156
Intermediate Similarity	0.7961	NPC476802
Intermediate Similarity	0.7961	NPC89171
Intermediate Similarity	0.7938	NPC266899
Intermediate Similarity	0.7938	NPC134067
Intermediate Similarity	0.7917	NPC476049
Intermediate Similarity	0.7912	NPC69469
Intermediate Similarity	0.79	NPC469657
Intermediate Similarity	0.79	NPC244456
Intermediate Similarity	0.7895	NPC232202
Intermediate Similarity	0.7865	NPC246458
Intermediate Similarity	0.7849	NPC239685
Intermediate Similarity	0.7826	NPC295799
Intermediate Similarity	0.7822	NPC235369
Intermediate Similarity	0.7822	NPC475091
Intermediate Similarity	0.78	NPC474718
Intermediate Similarity	0.7789	NPC212598
Intermediate Similarity	0.7778	NPC254496
Intermediate Similarity	0.7755	NPC272050
Intermediate Similarity	0.7753	NPC127526
Intermediate Similarity	0.7745	NPC95899
Intermediate Similarity	0.7745	NPC90177
Intermediate Similarity	0.7742	NPC15807
Intermediate Similarity	0.7742	NPC76333
Intermediate Similarity	0.7742	NPC474369
Intermediate Similarity	0.7723	NPC472924
Intermediate Similarity	0.7723	NPC115899
Intermediate Similarity	0.7717	NPC476983
Intermediate Similarity	0.7708	NPC48732
Intermediate Similarity	0.7706	NPC476959
Intermediate Similarity	0.77	NPC261377
Intermediate Similarity	0.77	NPC187761
Intermediate Similarity	0.77	NPC255592
Intermediate Similarity	0.77	NPC308567
Intermediate Similarity	0.77	NPC83895
Intermediate Similarity	0.77	NPC471717
Intermediate Similarity	0.7692	NPC472925
Intermediate Similarity	0.7692	NPC473284
Intermediate Similarity	0.7684	NPC24816
Intermediate Similarity	0.7677	NPC202833
Intermediate Similarity	0.7677	NPC57664
Intermediate Similarity	0.767	NPC470297
Intermediate Similarity	0.7667	NPC158565
Intermediate Similarity	0.7664	NPC476801
Intermediate Similarity	0.7664	NPC90952
Intermediate Similarity	0.7664	NPC277769
Intermediate Similarity	0.766	NPC198761
Intermediate Similarity	0.766	NPC316426
Intermediate Similarity	0.766	NPC473226
Intermediate Similarity	0.766	NPC476104
Intermediate Similarity	0.766	NPC82979
Intermediate Similarity	0.766	NPC202394
Intermediate Similarity	0.766	NPC315395
Intermediate Similarity	0.7653	NPC250075
Intermediate Similarity	0.7653	NPC80365
Intermediate Similarity	0.7653	NPC469406
Intermediate Similarity	0.7636	NPC21326
Intermediate Similarity	0.7629	NPC477574
Intermediate Similarity	0.7624	NPC475053
Intermediate Similarity	0.7624	NPC477521
Intermediate Similarity	0.7624	NPC306856
Intermediate Similarity	0.7624	NPC266955
Intermediate Similarity	0.7619	NPC220155
Intermediate Similarity	0.7619	NPC322903
Intermediate Similarity	0.7615	NPC476963
Intermediate Similarity	0.7609	NPC224455
Intermediate Similarity	0.7604	NPC36668
Intermediate Similarity	0.7604	NPC118011
Intermediate Similarity	0.7604	NPC16265
Intermediate Similarity	0.76	NPC53844
Intermediate Similarity	0.76	NPC285513
Intermediate Similarity	0.76	NPC189880
Intermediate Similarity	0.76	NPC40812
Intermediate Similarity	0.76	NPC21728
Intermediate Similarity	0.7596	NPC123726
Intermediate Similarity	0.7596	NPC252296
Intermediate Similarity	0.7596	NPC127609
Intermediate Similarity	0.7596	NPC469607
Intermediate Similarity	0.7596	NPC284365
Intermediate Similarity	0.7593	NPC472926
Intermediate Similarity	0.7593	NPC321496
Intermediate Similarity	0.7593	NPC469496
Intermediate Similarity	0.7593	NPC469454
Intermediate Similarity	0.7593	NPC469463
Intermediate Similarity	0.7586	NPC326024
Intermediate Similarity	0.7582	NPC271104
Intermediate Similarity	0.7582	NPC103634
Intermediate Similarity	0.7579	NPC298904
Intermediate Similarity	0.7576	NPC54905
Intermediate Similarity	0.7576	NPC209355
Intermediate Similarity	0.7576	NPC314009
Intermediate Similarity	0.7576	NPC471786
Intermediate Similarity	0.7576	NPC37603
Intermediate Similarity	0.7573	NPC475050
Intermediate Similarity	0.7573	NPC72151
Intermediate Similarity	0.757	NPC188738
Intermediate Similarity	0.757	NPC474315
Intermediate Similarity	0.7556	NPC121200
Intermediate Similarity	0.7553	NPC137033
Intermediate Similarity	0.7553	NPC52628
Intermediate Similarity	0.7553	NPC471344
Intermediate Similarity	0.7551	NPC115021
Intermediate Similarity	0.7551	NPC99653
Intermediate Similarity	0.7549	NPC282524
Intermediate Similarity	0.7549	NPC476223
Intermediate Similarity	0.7549	NPC476240
Intermediate Similarity	0.7549	NPC146822
Intermediate Similarity	0.7549	NPC224720
Intermediate Similarity	0.7528	NPC61863
Intermediate Similarity	0.7528	NPC12740
Intermediate Similarity	0.7528	NPC110461
Intermediate Similarity	0.7527	NPC16488
Intermediate Similarity	0.7526	NPC474761
Intermediate Similarity	0.7526	NPC476004
Intermediate Similarity	0.7526	NPC473448
Intermediate Similarity	0.7525	NPC478056
Intermediate Similarity	0.7525	NPC316598
Intermediate Similarity	0.7525	NPC58942
Intermediate Similarity	0.7525	NPC23364
Intermediate Similarity	0.7525	NPC260149
Intermediate Similarity	0.7524	NPC112780
Intermediate Similarity	0.7524	NPC184512
Intermediate Similarity	0.7524	NPC91034
Intermediate Similarity	0.75	NPC476327
Intermediate Similarity	0.75	NPC201763
Intermediate Similarity	0.75	NPC14044
Intermediate Similarity	0.75	NPC469869
Intermediate Similarity	0.75	NPC134072
Intermediate Similarity	0.75	NPC120708
Intermediate Similarity	0.75	NPC227379
Intermediate Similarity	0.75	NPC476962
Intermediate Similarity	0.75	NPC4573
Intermediate Similarity	0.75	NPC475676
Intermediate Similarity	0.75	NPC328371
Intermediate Similarity	0.75	NPC234993
Intermediate Similarity	0.75	NPC475036
Intermediate Similarity	0.75	NPC474471
Intermediate Similarity	0.75	NPC242848
Intermediate Similarity	0.75	NPC220964
Intermediate Similarity	0.75	NPC172309
Intermediate Similarity	0.75	NPC117960
Intermediate Similarity	0.75	NPC96268
Intermediate Similarity	0.75	NPC471153
Intermediate Similarity	0.75	NPC173272
Intermediate Similarity	0.75	NPC118911
Intermediate Similarity	0.75	NPC470104
Intermediate Similarity	0.75	NPC309190
Intermediate Similarity	0.75	NPC104560
Intermediate Similarity	0.75	NPC476318
Intermediate Similarity	0.7477	NPC42776
Intermediate Similarity	0.7477	NPC286880
Intermediate Similarity	0.7477	NPC478209
Intermediate Similarity	0.7477	NPC284707
Intermediate Similarity	0.7476	NPC320447
Intermediate Similarity	0.7476	NPC273005
Intermediate Similarity	0.7476	NPC32577
Intermediate Similarity	0.7476	NPC475558
Intermediate Similarity	0.7476	NPC473596
Intermediate Similarity	0.7476	NPC469606
Intermediate Similarity	0.7476	NPC155332
Intermediate Similarity	0.7476	NPC136289
Intermediate Similarity	0.7476	NPC474709
Intermediate Similarity	0.7476	NPC31058
Intermediate Similarity	0.7476	NPC114540
Intermediate Similarity	0.7476	NPC473788
Intermediate Similarity	0.7475	NPC469982
Intermediate Similarity	0.7475	NPC53685
Intermediate Similarity	0.7474	NPC122502
Intermediate Similarity	0.7474	NPC164393
Intermediate Similarity	0.7474	NPC322159
Intermediate Similarity	0.7471	NPC320119
Intermediate Similarity	0.7453	NPC472218
Intermediate Similarity	0.7453	NPC102843
Intermediate Similarity	0.7453	NPC472217
Intermediate Similarity	0.7453	NPC472219
Intermediate Similarity	0.7451	NPC54705
Intermediate Similarity	0.7451	NPC474012
Intermediate Similarity	0.7451	NPC476299
Intermediate Similarity	0.7451	NPC471041
Intermediate Similarity	0.7451	NPC476274
Intermediate Similarity	0.7451	NPC241221
Intermediate Similarity	0.7449	NPC301244
Intermediate Similarity	0.7449	NPC142838

Drug Structure

NPD5778 OpenBabel08211708292D 34 34 0 0 1 0 0 0 0 0999 V2000 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8301 -7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3660 -8.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 -2.8401 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 3.9641 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 2 1 1 0 0 0 13 23 1 0 0 0 0 14 3 1 1 0 0 0 14 19 1 0 0 0 0 16 7 1 1 0 0 0 16 24 1 0 0 0 0 17 25 1 1 0 0 0 18 10 1 1 0 0 0 18 26 1 0 0 0 0 19 8 1 1 0 0 0 19 22 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 6 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 15 1 6 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 M CHG 2 28 -1 31 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	423.24
ALogP	-2.5737
MLogP	3.22
XLogP	1.794
HDA	7
HBD	3
Rotatable Bonds	18
TPSA	127.12
RO5 Violation	1