NPASS drugs

Drug Information

Drug ID:	NPD9269
Drug Name:	Gallic Acid
Molecular Formula:	C7H6O5
Canonical SMILES:	OC(=O)c1cc(O)c(c(c1)O)O
Standard InCHI:	InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
Standard InCHIKey:	LNTHITQWFMADLM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9269

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	279
0.1-0.2	1325
0.2-0.3	3578
0.3-0.4	7951
0.4-0.5	4993
0.5-0.6	3567
0.6-0.7	6599
0.7-0.8	2476
0.8-0.85	87
0.85-0.9	27
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	1.0	NPC225710
High Similarity	0.9483	NPC156654
High Similarity	0.9421	NPC214620
High Similarity	0.9274	NPC264145
High Similarity	0.913	NPC98543
High Similarity	0.9127	NPC156124
High Similarity	0.9127	NPC1321
High Similarity	0.9127	NPC304929
High Similarity	0.8984	NPC18646
High Similarity	0.8952	NPC107672

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	170.02
ALogP	-1.6207
MLogP	1.68
XLogP	0.002
HDA	2
HBD	4
Rotatable Bonds	5
TPSA	97.99
RO5 Violation	0