NPASS drugs

Drug Information

Drug ID:	NPD3225
Drug Name:	Dicumarol
Molecular Formula:	C19H12O6
Canonical SMILES:	O=c1oc2ccccc2c(c1Cc1c(=O)oc2c(c1O)cccc2)O
Standard InCHI:	InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
Standard InCHIKey:	DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3225

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	235
0.1-0.2	1131
0.2-0.3	2813
0.3-0.4	7170
0.4-0.5	5982
0.5-0.6	2986
0.6-0.7	7326
0.7-0.8	3140
0.8-0.85	93
0.85-0.9	13
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC229113
High Similarity	0.8908	NPC33717
High Similarity	0.8898	NPC2989
High Similarity	0.877	NPC31314
High Similarity	0.877	NPC474874
High Similarity	0.877	NPC193193
High Similarity	0.8718	NPC141068
High Similarity	0.8672	NPC238309
High Similarity	0.8651	NPC168259
High Similarity	0.8615	NPC307289

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Drug Structure

NPD3225 OpenBabel08211703112D 27 30 0 0 0 0 0 0 0 0999 V2000 -6.7047 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7047 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8666 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 -1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8666 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 -1.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 -2.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 0.4839 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 -5.0285 -2.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -3.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000768
DrugBank	DB00266
ChEMBL	CHEMBL1466
IUPHAR/BPS	6808
PharmaGKB	PA449298
KEGG Drug	D03798
PubChem CID	54676038
ChEBI	4513
CAS Number	66-76-2

Drug Properties

Molecular Weight	336.06
ALogP	-0.3078
MLogP	2.89
XLogP	4.227
HDA	4
HBD	2
Rotatable Bonds	4
TPSA	93.06
RO5 Violation	0