NPASS drugs

Drug Information

Drug ID:	NPD4308
Drug Name:	Tecarfarin
Molecular Formula:	C21H14F6O5
Canonical SMILES:	O=C(c1ccc(cc1)Cc1c(=O)oc2c(c1O)cccc2)OC(C(F)(F)F)(C(F)(F)F)C
Standard InCHI:	InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3
Standard InCHIKey:	QFLNTQDOVCLQKW-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4308

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	237
0.1-0.2	1273
0.2-0.3	2436
0.3-0.4	6222
0.4-0.5	7060
0.5-0.6	2895
0.6-0.7	7118
0.7-0.8	3587
0.8-0.85	59
0.85-0.9	3
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
High Similarity	0.8872	NPC238309
High Similarity	0.8538	NPC474874
High Similarity	0.8529	NPC2989
Intermediate Similarity	0.8485	NPC311219
Intermediate Similarity	0.8358	NPC193805
Intermediate Similarity	0.8358	NPC89630
Intermediate Similarity	0.8345	NPC287533
Intermediate Similarity	0.8296	NPC4164
Intermediate Similarity	0.8252	NPC71903
Intermediate Similarity	0.8231	NPC33717
Intermediate Similarity	0.8231	NPC60389
Intermediate Similarity	0.8222	NPC229113
Intermediate Similarity	0.8219	NPC295696
Intermediate Similarity	0.8214	NPC472591
Intermediate Similarity	0.8207	NPC24075
Intermediate Similarity	0.8194	NPC183642
Intermediate Similarity	0.8194	NPC170812
Intermediate Similarity	0.8194	NPC310370
Intermediate Similarity	0.8188	NPC473019
Intermediate Similarity	0.8182	NPC103001
Intermediate Similarity	0.8182	NPC264976
Intermediate Similarity	0.8168	NPC45104
Intermediate Similarity	0.8151	NPC1534
Intermediate Similarity	0.8143	NPC307289
Intermediate Similarity	0.8129	NPC86774
Intermediate Similarity	0.8129	NPC109778
Intermediate Similarity	0.8129	NPC327457
Intermediate Similarity	0.812	NPC193193
Intermediate Similarity	0.812	NPC31314
Intermediate Similarity	0.812	NPC230951
Intermediate Similarity	0.8116	NPC2401
Intermediate Similarity	0.8108	NPC154217
Intermediate Similarity	0.8108	NPC211565
Intermediate Similarity	0.8099	NPC66705
Intermediate Similarity	0.8095	NPC71739
Intermediate Similarity	0.8092	NPC477691
Intermediate Similarity	0.8088	NPC107846
Intermediate Similarity	0.8071	NPC137264
Intermediate Similarity	0.8069	NPC136095
Intermediate Similarity	0.8069	NPC254994
Intermediate Similarity	0.8056	NPC332594
Intermediate Similarity	0.8056	NPC228661
Intermediate Similarity	0.8056	NPC221046
Intermediate Similarity	0.8054	NPC140120
Intermediate Similarity	0.8054	NPC180477
Intermediate Similarity	0.8045	NPC54243
Intermediate Similarity	0.8043	NPC161322
Intermediate Similarity	0.8042	NPC223616
Intermediate Similarity	0.8042	NPC115861
Intermediate Similarity	0.8041	NPC1886
Intermediate Similarity	0.8041	NPC469953
Intermediate Similarity	0.8041	NPC196137
Intermediate Similarity	0.8029	NPC88403
Intermediate Similarity	0.8027	NPC36181
Intermediate Similarity	0.8026	NPC477690
Intermediate Similarity	0.8015	NPC93730
Intermediate Similarity	0.8014	NPC235239
Intermediate Similarity	0.8	NPC208303
Intermediate Similarity	0.8	NPC161864
Intermediate Similarity	0.8	NPC115998
Intermediate Similarity	0.8	NPC39753
Intermediate Similarity	0.8	NPC7569
Intermediate Similarity	0.7987	NPC196114
Intermediate Similarity	0.7987	NPC470322
Intermediate Similarity	0.7987	NPC57470
Intermediate Similarity	0.7987	NPC181388
Intermediate Similarity	0.7973	NPC94794
Intermediate Similarity	0.7973	NPC112791
Intermediate Similarity	0.7973	NPC196459
Intermediate Similarity	0.7973	NPC188632
Intermediate Similarity	0.7973	NPC87609
Intermediate Similarity	0.7973	NPC470296
Intermediate Similarity	0.797	NPC32298
Intermediate Similarity	0.7961	NPC39819
Intermediate Similarity	0.7959	NPC156590
Intermediate Similarity	0.7959	NPC103362
Intermediate Similarity	0.7959	NPC64908
Intermediate Similarity	0.7959	NPC118840
Intermediate Similarity	0.7959	NPC147688
Intermediate Similarity	0.7959	NPC205006
Intermediate Similarity	0.7947	NPC474052
Intermediate Similarity	0.7947	NPC70764
Intermediate Similarity	0.7947	NPC103116
Intermediate Similarity	0.7947	NPC469932
Intermediate Similarity	0.7945	NPC155552
Intermediate Similarity	0.7943	NPC141549
Intermediate Similarity	0.7943	NPC301717
Intermediate Similarity	0.7933	NPC249942
Intermediate Similarity	0.7933	NPC297886
Intermediate Similarity	0.7931	NPC250266
Intermediate Similarity	0.7931	NPC266597
Intermediate Similarity	0.7929	NPC197425
Intermediate Similarity	0.7919	NPC234629
Intermediate Similarity	0.7919	NPC178627
Intermediate Similarity	0.7919	NPC469764
Intermediate Similarity	0.7919	NPC469935
Intermediate Similarity	0.7919	NPC131766
Intermediate Similarity	0.7919	NPC311741
Intermediate Similarity	0.7914	NPC22783
Intermediate Similarity	0.7914	NPC95034
Intermediate Similarity	0.7914	NPC142087
Intermediate Similarity	0.791	NPC35744
Intermediate Similarity	0.7907	NPC141068
Intermediate Similarity	0.7905	NPC11561
Intermediate Similarity	0.7905	NPC144499
Intermediate Similarity	0.7905	NPC226636
Intermediate Similarity	0.7902	NPC131950
Intermediate Similarity	0.7899	NPC168259
Intermediate Similarity	0.7895	NPC151973
Intermediate Similarity	0.7891	NPC172986
Intermediate Similarity	0.7891	NPC150522
Intermediate Similarity	0.7891	NPC475680
Intermediate Similarity	0.7891	NPC270883
Intermediate Similarity	0.7891	NPC261227
Intermediate Similarity	0.7891	NPC305355
Intermediate Similarity	0.7887	NPC113006
Intermediate Similarity	0.7881	NPC105415
Intermediate Similarity	0.7881	NPC469933
Intermediate Similarity	0.7881	NPC228012
Intermediate Similarity	0.7881	NPC37139
Intermediate Similarity	0.7879	NPC51345
Intermediate Similarity	0.7877	NPC476191
Intermediate Similarity	0.7877	NPC112757
Intermediate Similarity	0.7877	NPC201395
Intermediate Similarity	0.7877	NPC473988
Intermediate Similarity	0.7872	NPC12694
Intermediate Similarity	0.7872	NPC278787
Intermediate Similarity	0.7872	NPC32463
Intermediate Similarity	0.7867	NPC153758
Intermediate Similarity	0.7867	NPC469758
Intermediate Similarity	0.7862	NPC124784
Intermediate Similarity	0.7862	NPC13408
Intermediate Similarity	0.7862	NPC47815
Intermediate Similarity	0.7862	NPC29353
Intermediate Similarity	0.7862	NPC130976
Intermediate Similarity	0.7862	NPC234133
Intermediate Similarity	0.7862	NPC471068
Intermediate Similarity	0.7862	NPC473887
Intermediate Similarity	0.7862	NPC231772
Intermediate Similarity	0.7862	NPC127447
Intermediate Similarity	0.7862	NPC471069
Intermediate Similarity	0.7862	NPC194281
Intermediate Similarity	0.7857	NPC2596
Intermediate Similarity	0.7852	NPC166138
Intermediate Similarity	0.7852	NPC18585
Intermediate Similarity	0.7852	NPC38219
Intermediate Similarity	0.7852	NPC219915
Intermediate Similarity	0.7852	NPC233282
Intermediate Similarity	0.7852	NPC106985
Intermediate Similarity	0.7852	NPC470216
Intermediate Similarity	0.7852	NPC14177
Intermediate Similarity	0.7847	NPC172262
Intermediate Similarity	0.7847	NPC298900
Intermediate Similarity	0.7842	NPC474264
Intermediate Similarity	0.7838	NPC110969
Intermediate Similarity	0.7838	NPC105648
Intermediate Similarity	0.7832	NPC128216
Intermediate Similarity	0.7829	NPC291049
Intermediate Similarity	0.7829	NPC233267
Intermediate Similarity	0.7826	NPC56332
Intermediate Similarity	0.7826	NPC91475
Intermediate Similarity	0.7826	NPC265910
Intermediate Similarity	0.7823	NPC96565
Intermediate Similarity	0.7823	NPC473209
Intermediate Similarity	0.7823	NPC18260
Intermediate Similarity	0.7823	NPC303633
Intermediate Similarity	0.7823	NPC55018
Intermediate Similarity	0.7823	NPC301217
Intermediate Similarity	0.7823	NPC220062
Intermediate Similarity	0.7823	NPC216978
Intermediate Similarity	0.7823	NPC78913
Intermediate Similarity	0.7815	NPC24673
Intermediate Similarity	0.7815	NPC104406
Intermediate Similarity	0.7815	NPC79469
Intermediate Similarity	0.7815	NPC237635
Intermediate Similarity	0.7815	NPC201731
Intermediate Similarity	0.7815	NPC97716
Intermediate Similarity	0.781	NPC46634
Intermediate Similarity	0.7808	NPC181124
Intermediate Similarity	0.7808	NPC471071
Intermediate Similarity	0.7808	NPC294409
Intermediate Similarity	0.7808	NPC73078
Intermediate Similarity	0.7808	NPC7013
Intermediate Similarity	0.7808	NPC471072
Intermediate Similarity	0.7808	NPC116632
Intermediate Similarity	0.7808	NPC327612
Intermediate Similarity	0.7808	NPC319870
Intermediate Similarity	0.7808	NPC209560
Intermediate Similarity	0.7808	NPC471070
Intermediate Similarity	0.7808	NPC148738
Intermediate Similarity	0.7808	NPC303644
Intermediate Similarity	0.7808	NPC162680
Intermediate Similarity	0.7801	NPC474289
Intermediate Similarity	0.7801	NPC187907
Intermediate Similarity	0.78	NPC29577
Intermediate Similarity	0.78	NPC134621
Intermediate Similarity	0.78	NPC287275
Intermediate Similarity	0.78	NPC32470
Intermediate Similarity	0.7794	NPC165197
Intermediate Similarity	0.7793	NPC9985

Drug Structure

NPD4308 OpenBabel08211705262D 33 35 0 0 0 0 0 0 0 0999 V2000 -7.4282 -0.8660 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 2.5981 -0.5000 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 1.7321 -0.0000 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 -0.5000 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 -3.4641 0.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 0.8660 -0.5000 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 -5.1962 0.0000 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 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 13 2 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 31 1 0 0 0 0 16 28 1 0 0 0 0 17 29 2 0 0 0 0 17 32 1 0 0 0 0 18 30 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001894
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	54718618
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.07
ALogP	2.3339
MLogP	2.56
XLogP	8.073
HDA	4
HBD	1
Rotatable Bonds	15
TPSA	72.83
RO5 Violation	1