NPASS drugs

Drug Information

Drug ID:	NPD8616
Drug Name:
Molecular Formula:	C4H8O2
Canonical SMILES:	[O-]C(=O)CCC
Standard InCHI:	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
Standard InCHIKey:	FERIUCNNQQJTOY-UHFFFAOYSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8616

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	4288
0.1-0.2	18941
0.2-0.3	6240
0.3-0.4	874
0.4-0.5	314
0.5-0.6	145
0.6-0.7	63
0.7-0.8	22
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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	0.8696	NPC28246
Intermediate Similarity	0.8333	NPC149209
Intermediate Similarity	0.8	NPC143211
Intermediate Similarity	0.7826	NPC8187
Intermediate Similarity	0.7826	NPC203105
Intermediate Similarity	0.76	NPC166804
Intermediate Similarity	0.7407	NPC180423
Intermediate Similarity	0.7407	NPC248139
Intermediate Similarity	0.7407	NPC174368
Intermediate Similarity	0.7407	NPC122768

Showing 1 to 10 of 114 entries

Previous1 2 3 4 5…12Next

Drug Structure

External Identifiers

TTD	DCL001100
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5222465
ChEBI
CAS Number

Drug Properties

Molecular Weight	87.04
ALogP	-1.1195
MLogP	1.68
XLogP	0.261
HDA	2
HBD	0
Rotatable Bonds	4
TPSA	40.13
RO5 Violation	0