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

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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

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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