NPASS drugs

Drug Information

Drug ID:	NPD3267
Drug Name:	Warfarin Sodium
Molecular Formula:	C19H16O4.Na
Canonical SMILES:	CC(=O)CC(c1c(=O)oc2c(c1[O-])cccc2)c1ccccc1.[Na+]
Standard InCHI:	InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1
Standard InCHIKey:	KYITYFHKDODNCQ-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3267

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	231
0.1-0.2	1203
0.2-0.3	2373
0.3-0.4	5793
0.4-0.5	7541
0.5-0.6	3127
0.6-0.7	7785
0.7-0.8	2752
0.8-0.85	79
0.85-0.9	5
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	0.9593	NPC2989
High Similarity	0.8699	NPC474874
High Similarity	0.8699	NPC168050
High Similarity	0.8651	NPC229113
High Similarity	0.8504	NPC89630
High Similarity	0.8504	NPC107846
Intermediate Similarity	0.8485	NPC287533
Intermediate Similarity	0.8462	NPC238309
Intermediate Similarity	0.8444	NPC103001
Intermediate Similarity	0.8425	NPC315807
Intermediate Similarity	0.8417	NPC233238
Intermediate Similarity	0.8374	NPC33717
Intermediate Similarity	0.8358	NPC66705
Intermediate Similarity	0.8333	NPC24075
Intermediate Similarity	0.8321	NPC136095
Intermediate Similarity	0.8321	NPC473209
Intermediate Similarity	0.832	NPC264976
Intermediate Similarity	0.832	NPC54243
Intermediate Similarity	0.8309	NPC307883
Intermediate Similarity	0.8308	NPC161322
Intermediate Similarity	0.8306	NPC45104
Intermediate Similarity	0.8273	NPC251372
Intermediate Similarity	0.8254	NPC31314
Intermediate Similarity	0.8254	NPC193193
Intermediate Similarity	0.8254	NPC230951
Intermediate Similarity	0.825	NPC149545
Intermediate Similarity	0.825	NPC259554
Intermediate Similarity	0.824	NPC32298
Intermediate Similarity	0.8209	NPC54503
Intermediate Similarity	0.8209	NPC55147
Intermediate Similarity	0.8188	NPC155552
Intermediate Similarity	0.8175	NPC327612
Intermediate Similarity	0.8175	NPC35744
Intermediate Similarity	0.8175	NPC148738
Intermediate Similarity	0.8175	NPC319870
Intermediate Similarity	0.8175	NPC73078
Intermediate Similarity	0.8168	NPC41721
Intermediate Similarity	0.8154	NPC88403
Intermediate Similarity	0.8145	NPC51345
Intermediate Similarity	0.8134	NPC307289
Intermediate Similarity	0.8134	NPC278556
Intermediate Similarity	0.8129	NPC474037
Intermediate Similarity	0.8116	NPC71903
Intermediate Similarity	0.8099	NPC154217
Intermediate Similarity	0.8095	NPC293424
Intermediate Similarity	0.8095	NPC152159
Intermediate Similarity	0.8085	NPC188632
Intermediate Similarity	0.8085	NPC87609
Intermediate Similarity	0.8085	NPC470296
Intermediate Similarity	0.8085	NPC112791
Intermediate Similarity	0.8085	NPC94794
Intermediate Similarity	0.8085	NPC196459
Intermediate Similarity	0.808	NPC470860
Intermediate Similarity	0.8077	NPC193805
Intermediate Similarity	0.8074	NPC473655
Intermediate Similarity	0.8074	NPC101294
Intermediate Similarity	0.8067	NPC139891
Intermediate Similarity	0.8062	NPC311219
Intermediate Similarity	0.806	NPC196979
Intermediate Similarity	0.806	NPC470976
Intermediate Similarity	0.806	NPC470977
Intermediate Similarity	0.8058	NPC310370
Intermediate Similarity	0.8058	NPC183642
Intermediate Similarity	0.8058	NPC170812
Intermediate Similarity	0.8047	NPC322569
Intermediate Similarity	0.8045	NPC474289
Intermediate Similarity	0.8043	NPC253616
Intermediate Similarity	0.8042	NPC142863
Intermediate Similarity	0.8033	NPC141068
Intermediate Similarity	0.8031	NPC43435
Intermediate Similarity	0.803	NPC293387
Intermediate Similarity	0.8029	NPC104796
Intermediate Similarity	0.8029	NPC317045
Intermediate Similarity	0.8029	NPC246177
Intermediate Similarity	0.8028	NPC196137
Intermediate Similarity	0.8028	NPC469935
Intermediate Similarity	0.8028	NPC178627
Intermediate Similarity	0.8028	NPC1886
Intermediate Similarity	0.8015	NPC292998
Intermediate Similarity	0.8015	NPC2771
Intermediate Similarity	0.8015	NPC168259
Intermediate Similarity	0.8014	NPC36181
Intermediate Similarity	0.8	NPC19157
Intermediate Similarity	0.8	NPC284424
Intermediate Similarity	0.8	NPC175159
Intermediate Similarity	0.7986	NPC36414
Intermediate Similarity	0.7986	NPC476191
Intermediate Similarity	0.7985	NPC228184
Intermediate Similarity	0.7985	NPC282230
Intermediate Similarity	0.7985	NPC32463
Intermediate Similarity	0.7985	NPC183348
Intermediate Similarity	0.7984	NPC314329
Intermediate Similarity	0.7972	NPC181388
Intermediate Similarity	0.7972	NPC470322
Intermediate Similarity	0.7971	NPC161196
Intermediate Similarity	0.7971	NPC254741
Intermediate Similarity	0.7971	NPC472516
Intermediate Similarity	0.7971	NPC268081
Intermediate Similarity	0.797	NPC125887
Intermediate Similarity	0.7969	NPC246214
Intermediate Similarity	0.7958	NPC71739
Intermediate Similarity	0.7956	NPC61499
Intermediate Similarity	0.7956	NPC229128
Intermediate Similarity	0.7956	NPC298900
Intermediate Similarity	0.7953	NPC96705
Intermediate Similarity	0.7953	NPC152306
Intermediate Similarity	0.7939	NPC201667
Intermediate Similarity	0.7939	NPC27671
Intermediate Similarity	0.7939	NPC73413
Intermediate Similarity	0.7937	NPC128633
Intermediate Similarity	0.7931	NPC146014
Intermediate Similarity	0.7929	NPC472523
Intermediate Similarity	0.7929	NPC472515
Intermediate Similarity	0.7926	NPC15083
Intermediate Similarity	0.7926	NPC472517
Intermediate Similarity	0.7926	NPC137264
Intermediate Similarity	0.7917	NPC249942
Intermediate Similarity	0.7917	NPC282335
Intermediate Similarity	0.7917	NPC297886
Intermediate Similarity	0.7917	NPC218300
Intermediate Similarity	0.791	NPC170546
Intermediate Similarity	0.791	NPC66246
Intermediate Similarity	0.7903	NPC280760
Intermediate Similarity	0.7899	NPC99854
Intermediate Similarity	0.7899	NPC223616
Intermediate Similarity	0.7895	NPC298884
Intermediate Similarity	0.7895	NPC264428
Intermediate Similarity	0.7895	NPC37512
Intermediate Similarity	0.7891	NPC201284
Intermediate Similarity	0.7891	NPC98748
Intermediate Similarity	0.7891	NPC298796
Intermediate Similarity	0.7887	NPC472840
Intermediate Similarity	0.7879	NPC165556
Intermediate Similarity	0.7879	NPC471827
Intermediate Similarity	0.7879	NPC471828
Intermediate Similarity	0.7879	NPC4164
Intermediate Similarity	0.7879	NPC170749
Intermediate Similarity	0.7874	NPC469954
Intermediate Similarity	0.7874	NPC217423
Intermediate Similarity	0.7868	NPC280476
Intermediate Similarity	0.7868	NPC119985
Intermediate Similarity	0.7868	NPC66643
Intermediate Similarity	0.7868	NPC273984
Intermediate Similarity	0.7863	NPC273772
Intermediate Similarity	0.7863	NPC109675
Intermediate Similarity	0.7863	NPC93730
Intermediate Similarity	0.7863	NPC472518
Intermediate Similarity	0.7862	NPC146388
Intermediate Similarity	0.7862	NPC161864
Intermediate Similarity	0.7862	NPC469933
Intermediate Similarity	0.7862	NPC208303
Intermediate Similarity	0.7857	NPC201395
Intermediate Similarity	0.7857	NPC188907
Intermediate Similarity	0.7857	NPC17848
Intermediate Similarity	0.7852	NPC115998
Intermediate Similarity	0.7852	NPC39753
Intermediate Similarity	0.7847	NPC153758
Intermediate Similarity	0.7847	NPC57470
Intermediate Similarity	0.7846	NPC144418
Intermediate Similarity	0.7842	NPC13408
Intermediate Similarity	0.7842	NPC61546
Intermediate Similarity	0.7842	NPC72452
Intermediate Similarity	0.7842	NPC124784
Intermediate Similarity	0.7842	NPC47815
Intermediate Similarity	0.7842	NPC29353
Intermediate Similarity	0.7842	NPC234133
Intermediate Similarity	0.7842	NPC471068
Intermediate Similarity	0.7842	NPC473887
Intermediate Similarity	0.7842	NPC471542
Intermediate Similarity	0.7842	NPC231772
Intermediate Similarity	0.7842	NPC127447
Intermediate Similarity	0.7842	NPC471069
Intermediate Similarity	0.7842	NPC194281
Intermediate Similarity	0.7836	NPC472519
Intermediate Similarity	0.7836	NPC157212
Intermediate Similarity	0.7832	NPC295696
Intermediate Similarity	0.7832	NPC470216
Intermediate Similarity	0.7826	NPC125269
Intermediate Similarity	0.7823	NPC189773
Intermediate Similarity	0.782	NPC329272
Intermediate Similarity	0.782	NPC237868
Intermediate Similarity	0.7817	NPC254010
Intermediate Similarity	0.7817	NPC22467
Intermediate Similarity	0.7817	NPC471644
Intermediate Similarity	0.7817	NPC471640
Intermediate Similarity	0.7817	NPC282300
Intermediate Similarity	0.7812	NPC265547
Intermediate Similarity	0.781	NPC469955
Intermediate Similarity	0.781	NPC469952
Intermediate Similarity	0.781	NPC182428
Intermediate Similarity	0.7808	NPC469932
Intermediate Similarity	0.7808	NPC19238
Intermediate Similarity	0.7808	NPC6923
Intermediate Similarity	0.7803	NPC470162
Intermediate Similarity	0.7803	NPC470163
Intermediate Similarity	0.7803	NPC291899
Intermediate Similarity	0.7803	NPC111347
Intermediate Similarity	0.7801	NPC254994
Intermediate Similarity	0.7801	NPC18260
Intermediate Similarity	0.7801	NPC78913

Drug Structure

NPD3267 OpenBabel08211703112D 24 25 0 0 1 0 0 0 0 0999 V2000 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 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 0.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 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 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 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 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -2.6183 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 20 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 M CHG 2 21 -1 24 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	307.10
ALogP	-1.4098
MLogP	3.11
XLogP	5.519
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	66.43
RO5 Violation	1