NPASS drugs

Drug Information

Drug ID:	NPD1470
Drug Name:	Danthron
Molecular Formula:	C14H8O4
Canonical SMILES:	Oc1cccc2c1C(=O)c1c(C2=O)cccc1O
Standard InCHI:	InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
Standard InCHIKey:	QBPFLULOKWLNNW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1470

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	257
0.1-0.2	1286
0.2-0.3	2215
0.3-0.4	5807
0.4-0.5	7714
0.5-0.6	3928
0.6-0.7	6162
0.7-0.8	3092
0.8-0.85	284
0.85-0.9	103
0.9-0.95	34
0.95-1	8

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	NPC103540
High Similarity	0.9831	NPC375356
High Similarity	0.9752	NPC282923
High Similarity	0.9746	NPC300274
High Similarity	0.9672	NPC99731
High Similarity	0.9587	NPC96915
High Similarity	0.9587	NPC3224
High Similarity	0.9516	NPC205992
High Similarity	0.944	NPC70622
High Similarity	0.9421	NPC142956

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNAP001607
DrugBank	DB04816
ChEMBL	CHEMBL53418
IUPHAR/BPS
PharmaGKB	PA449206
KEGG Drug	D07107
PubChem CID	2950
ChEBI	3682
CAS Number	117-10-2

Drug Properties

Molecular Weight	240.04
ALogP	-1.4482
MLogP	2.56
XLogP	1.304
HDA	2
HBD	2
Rotatable Bonds	2
TPSA	74.6
RO5 Violation	0