NPASS drugs

Drug Information

Drug ID:	NPD1876
Drug Name:	Anisindione
Molecular Formula:	C16H12O3
Canonical SMILES:	COc1ccc(cc1)C1C(=O)c2c(C1=O)cccc2
Standard InCHI:	InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
Standard InCHIKey:	XRCFXMGQEVUZFC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD1876

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	250
0.1-0.2	1296
0.2-0.3	2153
0.3-0.4	6012
0.4-0.5	7334
0.5-0.6	3383
0.6-0.7	8427
0.7-0.8	1988
0.8-0.85	44
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	0.8833	NPC469954
High Similarity	0.873	NPC177925
High Similarity	0.8661	NPC428300
Intermediate Similarity	0.8487	NPC23332
Intermediate Similarity	0.8473	NPC183103
Intermediate Similarity	0.8438	NPC474737
Intermediate Similarity	0.8403	NPC183648
Intermediate Similarity	0.8397	NPC125153
Intermediate Similarity	0.8295	NPC474264
Intermediate Similarity	0.8293	NPC19290

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Drug Structure

External Identifiers

TTD	DAP001274
DrugBank	DB01125
ChEMBL	CHEMBL712
IUPHAR/BPS	6960
PharmaGKB	PA164746467
KEGG Drug
PubChem CID	2197
ChEBI	133809
CAS Number	117-37-3

Drug Properties

Molecular Weight	252.08
ALogP	-0.7241
MLogP	2.89
XLogP	3.125
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	43.37
RO5 Violation	0