NPASS drugs

Drug Information

Drug ID:	NPD422
Drug Name:	Hymecromone
Molecular Formula:	C10H8O3
Canonical SMILES:	Oc1ccc2c(c1)oc(=O)cc2C
Standard InCHI:	InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
Standard InCHIKey:	HSHNITRMYYLLCV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD422

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	194
0.1-0.2	1201
0.2-0.3	3178
0.3-0.4	8395
0.4-0.5	4522
0.5-0.6	3017
0.6-0.7	5612
0.7-0.8	4187
0.8-0.85	443
0.85-0.9	111
0.9-0.95	23
0.95-1	7

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	NPC52247
High Similarity	0.9826	NPC187868
High Similarity	0.9661	NPC244495
High Similarity	0.9661	NPC93219
High Similarity	0.9652	NPC247553
High Similarity	0.9569	NPC302107
High Similarity	0.95	NPC243688
High Similarity	0.9496	NPC168259
High Similarity	0.9478	NPC96705
High Similarity	0.931	NPC265547

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB07118
ChEMBL	CHEMBL12208
IUPHAR/BPS
PharmaGKB	PA154081778
KEGG Drug
PubChem CID
ChEBI	17224
CAS Number	90-33-5

Drug Properties

Molecular Weight	176.05
ALogP	0.2561
MLogP	2.23
XLogP	1.594
HDA	1
HBD	1
Rotatable Bonds	2
TPSA	46.53
RO5 Violation	0