NPASS drugs

Drug Information

Drug ID:	NPD8549
Drug Name:
Molecular Formula:	C4H10O4
Canonical SMILES:	OCC(C(CO)O)O
Standard InCHI:	InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
Standard InCHIKey:	UNXHWFMMPAWVPI-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8549

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	1931
0.1-0.2	16434
0.2-0.3	9717
0.3-0.4	2171
0.4-0.5	406
0.5-0.6	126
0.6-0.7	75
0.7-0.8	14
0.8-0.85	8
0.85-0.9	5
0.9-0.95	0
0.95-1	3

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC33415
High Similarity	1.0	NPC301586
High Similarity	0.9615	NPC320326
High Similarity	0.8966	NPC182541
High Similarity	0.8966	NPC149070
High Similarity	0.8966	NPC197207
High Similarity	0.8966	NPC187058
High Similarity	0.8966	NPC127074
Intermediate Similarity	0.8462	NPC157340
Intermediate Similarity	0.8148	NPC140389

Showing 1 to 10 of 142 entries

Previous1 2 3 4 5…15Next

Drug Structure

External Identifiers

TTD	DIB010245
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	8998
ChEBI
CAS Number

Drug Properties

Molecular Weight	122.06
ALogP	-1.9188
MLogP	1.46
XLogP	-2.552
HDA	4
HBD	4
Rotatable Bonds	7
TPSA	80.92
RO5 Violation	0