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 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	173046
0.1-0.2	36185
0.2-0.3	2167
0.3-0.4	275
0.4-0.5	49
0.5-0.6	8
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	NPC225710
High Similarity	1.0	NPC605902
Remote Similarity	0.6296	NPC156654
Remote Similarity	0.6296	NPC608564
Remote Similarity	0.6154	NPC98543
Remote Similarity	0.5862	NPC571606
Remote Similarity	0.5667	NPC43696
Remote Similarity	0.5667	NPC579617
Remote Similarity	0.5667	NPC607976
Remote Similarity	0.5484	NPC588389
Remote Similarity	0.5312	NPC533436
Remote Similarity	0.5172	NPC187913
Remote Similarity	0.5161	NPC95679

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
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