NPASS drugs

Drug Information

Drug ID:	NPD9299
Drug Name:	Guaiacolsulfonic Acid
Molecular Formula:	C7H8O5S
Canonical SMILES:	COc1cc(ccc1O)S(=O)(=O)O
Standard InCHI:	"InChI=1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)"
Standard InCHIKey:	QDRCGSIKAHSALR-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9299

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	130554
0.1-0.2	72571
0.2-0.3	8205
0.3-0.4	378
0.4-0.5	27
0.5-0.6	1
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Remote Similarity	0.6667	NPC111888
Remote Similarity	0.6667	NPC605215
Remote Similarity	0.5122	NPC74092

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	204.01
ALogP	-1.0536
MLogP	1.57
XLogP	-0.392
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	92.21
RO5 Violation	0