NPASS drugs

Drug Information

Drug ID:	NPD9265
Drug Name:
Molecular Formula:	C7H6O3
Canonical SMILES:	Oc1ccc(cc1)C(=O)O
Standard InCHI:	InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
Standard InCHIKey:	FJKROLUGYXJWQN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9265

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	1256
0.2-0.3	3240
0.3-0.4	7937
0.4-0.5	5548
0.5-0.6	5428
0.6-0.7	5930
0.7-0.8	1193
0.8-0.85	96
0.85-0.9	23
0.9-0.95	9
0.95-1	2

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	NPC29883
High Similarity	0.9899	NPC184658
High Similarity	0.9167	NPC131192
High Similarity	0.9038	NPC226699
High Similarity	0.9029	NPC219913
High Similarity	0.9	NPC474890
High Similarity	0.9	NPC241089
High Similarity	0.9	NPC273282
High Similarity	0.9	NPC27633
High Similarity	0.9	NPC94298

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNC008509
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	138.03
ALogP	-0.7001
MLogP	1.9
XLogP	1.07
HDA	2
HBD	2
Rotatable Bonds	3
TPSA	57.53
RO5 Violation	0