NPASS drugs

Drug Information

Drug ID:	NPD9494
Drug Name:
Molecular Formula:	C8H8O3
Canonical SMILES:	O=Cc1ccc(c(c1)O)OC
Standard InCHI:	InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
Standard InCHIKey:	JVTZFYYHCGSXJV-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9494

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	204
0.1-0.2	1297
0.2-0.3	3169
0.3-0.4	8258
0.4-0.5	4433
0.5-0.6	2885
0.6-0.7	6837
0.7-0.8	3497
0.8-0.85	226
0.85-0.9	66
0.9-0.95	13
0.95-1	5

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	NPC203719
High Similarity	1.0	NPC117237
High Similarity	0.9756	NPC298268
High Similarity	0.9512	NPC16651
High Similarity	0.9512	NPC32163
High Similarity	0.9417	NPC295317
High Similarity	0.9297	NPC237330
High Similarity	0.9297	NPC144662
High Similarity	0.9291	NPC50763
High Similarity	0.9225	NPC274613

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DAP001393
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	12127
ChEBI
CAS Number

Drug Properties

Molecular Weight	152.05
ALogP	-0.7045
MLogP	2.01
XLogP	1.04
HDA	1
HBD	1
Rotatable Bonds	4
TPSA	46.53
RO5 Violation	0