NPASS drugs

Drug Information

Drug ID:	NPD9267
Drug Name:
Molecular Formula:	C7H6O3
Canonical SMILES:	OC(=O)c1ccccc1[O-]
Standard InCHI:	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1
Standard InCHIKey:	YGSDEFSMJLZEOE-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9267

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	228
0.1-0.2	1407
0.2-0.3	3270
0.3-0.4	8301
0.4-0.5	5290
0.5-0.6	5733
0.6-0.7	5542
0.7-0.8	991
0.8-0.85	91
0.85-0.9	29
0.9-0.95	7
0.95-1	1

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	0.99	NPC100551
High Similarity	0.9245	NPC211421
High Similarity	0.9245	NPC223004
High Similarity	0.9167	NPC128825
High Similarity	0.9167	NPC312800
High Similarity	0.9038	NPC303264
High Similarity	0.9	NPC94637
High Similarity	0.9	NPC241089
High Similarity	0.8952	NPC224584
High Similarity	0.8919	NPC90522

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB008048; DIB006627; DIB014403
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	137.02
ALogP	-1.0339
MLogP	1.9
XLogP	2.264
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	60.36
RO5 Violation	0