NPASS drugs

Drug Information

Drug ID:	NPD8856
Drug Name:	CTI-01
Molecular Formula:	C5H8O3
Canonical SMILES:	CCOC(=O)C(=O)C
Standard InCHI:	InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
Standard InCHIKey:	XXRCUYVCPSWGCC-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8856

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	1984
0.1-0.2	17259
0.2-0.3	9109
0.3-0.4	2004
0.4-0.5	330
0.5-0.6	131
0.6-0.7	52
0.7-0.8	18
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
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	NPC5934
Intermediate Similarity	0.8214	NPC41485
Intermediate Similarity	0.8214	NPC32280
Intermediate Similarity	0.7931	NPC127134
Intermediate Similarity	0.7931	NPC166804
Intermediate Similarity	0.7857	NPC110107
Intermediate Similarity	0.7742	NPC232172
Intermediate Similarity	0.7667	NPC143211
Intermediate Similarity	0.7586	NPC3693
Intermediate Similarity	0.75	NPC23508

Showing 1 to 10 of 104 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB05869
ChEMBL	CHEMBL173373
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	617-35-6

Drug Properties

Molecular Weight	116.05
ALogP	0.0077
MLogP	1.68
XLogP	0.318
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	43.37
RO5 Violation	0