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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	121085
0.1-0.2	70347
0.2-0.3	18312
0.3-0.4	1799
0.4-0.5	154
0.5-0.6	26
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC117237
High Similarity	1.0	NPC607407
Remote Similarity	0.6552	NPC237330
Remote Similarity	0.6333	NPC276051
Remote Similarity	0.625	NPC581120
Remote Similarity	0.5938	NPC141555
Remote Similarity	0.5938	NPC492589
Remote Similarity	0.5938	NPC594047
Remote Similarity	0.5897	NPC171590
Remote Similarity	0.5897	NPC197149
Remote Similarity	0.5897	NPC174754
Remote Similarity	0.5758	NPC203719
Remote Similarity	0.5758	NPC239540
Remote Similarity	0.5758	NPC608111
Remote Similarity	0.5588	NPC173746
Remote Similarity	0.5588	NPC308198
Remote Similarity	0.5484	NPC274613
Remote Similarity	0.5429	NPC13020
Remote Similarity	0.5429	NPC63756
Remote Similarity	0.5429	NPC72589
Remote Similarity	0.5429	NPC117236
Remote Similarity	0.5429	NPC494024
Remote Similarity	0.5429	NPC605540
Remote Similarity	0.5357	NPC57879
Remote Similarity	0.5172	NPC219913
Remote Similarity	0.5172	NPC608144
Remote Similarity	0.5152	NPC78662
Remote Similarity	0.5135	NPC518469
Remote Similarity	0.5135	NPC561136
Remote Similarity	0.5135	NPC567373
Remote Similarity	0.5135	NPC607269

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