NPASS drugs

Drug Information

Drug ID:	NPD1201
Drug Name:	Anthralin
Molecular Formula:	C14H10O3
Canonical SMILES:	Oc1cccc2c1C(=O)c1c(C2)cccc1O
Standard InCHI:	InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2
Standard InCHIKey:	NUZWLKWWNNJHPT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1201

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	240
0.1-0.2	1298
0.2-0.3	2148
0.3-0.4	5939
0.4-0.5	7621
0.5-0.6	4046
0.6-0.7	6187
0.7-0.8	2996
0.8-0.85	294
0.85-0.9	106
0.9-0.95	12
0.95-1	3

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	0.9744	NPC173978
High Similarity	0.9661	NPC103540
High Similarity	0.9573	NPC300274
High Similarity	0.9492	NPC375356
High Similarity	0.9421	NPC282923
High Similarity	0.9344	NPC99731
High Similarity	0.9256	NPC96915
High Similarity	0.9256	NPC3224
High Similarity	0.925	NPC142956
High Similarity	0.9194	NPC72669

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Drug Structure

External Identifiers

TTD	DIB014812
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	226.06
ALogP	-0.7282
MLogP	2.67
XLogP	2.644
HDA	1
HBD	2
Rotatable Bonds	2
TPSA	57.53
RO5 Violation	0