NPASS drugs

Drug Information

Drug ID:	NPD9131
Drug Name:	glycolysis inhibitors (cancer), MD Anderson Cancer Center
Molecular Formula:	C6H9BrO3
Canonical SMILES:	CCCOC(=O)C(=O)CBr
Standard InCHI:	InChI=1S/C6H9BrO3/c1-2-3-10-6(9)5(8)4-7/h2-4H2,1H3
Standard InCHIKey:	KVEZNWYEYNDLSN-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9131

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	2231
0.1-0.2	18145
0.2-0.3	8916
0.3-0.4	1295
0.4-0.5	212
0.5-0.6	72
0.6-0.7	18
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
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

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8235	NPC5934
Remote Similarity	0.6765	NPC41485
Remote Similarity	0.6765	NPC32280
Remote Similarity	0.6571	NPC166804
Remote Similarity	0.6571	NPC127134
Remote Similarity	0.6486	NPC232172
Remote Similarity	0.6471	NPC110107
Remote Similarity	0.6389	NPC143211
Remote Similarity	0.6341	NPC24967
Remote Similarity	0.6341	NPC103612
Remote Similarity	0.6286	NPC3693
Remote Similarity	0.625	NPC140229
Remote Similarity	0.6216	NPC88135
Remote Similarity	0.6176	NPC23508
Remote Similarity	0.6176	NPC8187
Remote Similarity	0.6176	NPC203105
Remote Similarity	0.6111	NPC201132
Remote Similarity	0.6098	NPC325165
Remote Similarity	0.6053	NPC127696
Remote Similarity	0.5952	NPC233231
Remote Similarity	0.5946	NPC248233
Remote Similarity	0.5897	NPC265882
Remote Similarity	0.5897	NPC302611
Remote Similarity	0.5897	NPC21374
Remote Similarity	0.5882	NPC54016
Remote Similarity	0.5833	NPC28246
Remote Similarity	0.5789	NPC317739
Remote Similarity	0.5789	NPC281943
Remote Similarity	0.575	NPC12904
Remote Similarity	0.575	NPC281883
Remote Similarity	0.5676	NPC286233
Remote Similarity	0.5676	NPC211250
Remote Similarity	0.566	NPC473784
Remote Similarity	0.5641	NPC270334
Remote Similarity	0.5641	NPC292641
Remote Similarity	0.561	NPC286695
Remote Similarity	0.561	NPC41007
Remote Similarity	0.561	NPC35371
Remote Similarity	0.561	NPC217218
Remote Similarity	0.561	NPC178643
Remote Similarity	0.561	NPC322892
Remote Similarity	0.561	NPC108238
Remote Similarity	0.561	NPC168714

Drug Structure

External Identifiers

TTD	DIB011029
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	207.97
ALogP	0.107
MLogP	1.68
XLogP	1.251
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	43.37
RO5 Violation	0