NPASS drugs

Drug Information

Drug ID:	NPD9136
Drug Name:
Molecular Formula:	C6H9NO2
Canonical SMILES:	COC(=O)C([N+]#[C-])(C)C
Standard InCHI:	InChI=1S/C6H9NO2/c1-6(2,7-3)5(8)9-4/h1-2,4H3
Standard InCHIKey:	SFJWZPGYDWHHIZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9136

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	530
0.1-0.2	21558
0.2-0.3	7494
0.3-0.4	883
0.4-0.5	325
0.5-0.6	87
0.6-0.7	12
0.7-0.8	1
0.8-0.85	0
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	0.7105	NPC9294
Remote Similarity	0.6562	NPC8187
Remote Similarity	0.625	NPC1591
Remote Similarity	0.6222	NPC191136
Remote Similarity	0.6176	NPC32280
Remote Similarity	0.6176	NPC41485
Remote Similarity	0.6176	NPC28246
Remote Similarity	0.6136	NPC107645
Remote Similarity	0.6061	NPC203105
Remote Similarity	0.6053	NPC59650
Remote Similarity	0.6	NPC166804
Remote Similarity	0.6	NPC201132
Remote Similarity	0.6	NPC211250
Remote Similarity	0.5946	NPC127696
Remote Similarity	0.5882	NPC110107
Remote Similarity	0.5833	NPC143211
Remote Similarity	0.5814	NPC327250
Remote Similarity	0.5789	NPC21374
Remote Similarity	0.5714	NPC3693
Remote Similarity	0.5682	NPC326992
Remote Similarity	0.5682	NPC121517
Remote Similarity	0.5682	NPC168375
Remote Similarity	0.5682	NPC53449
Remote Similarity	0.5676	NPC317739
Remote Similarity	0.5676	NPC281943
Remote Similarity	0.5676	NPC55956
Remote Similarity	0.5652	NPC132307
Remote Similarity	0.5652	NPC325097
Remote Similarity	0.5652	NPC198301
Remote Similarity	0.5652	NPC126925
Remote Similarity	0.5625	NPC181588

Drug Structure

External Identifiers

TTD	DIB003889
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918005
ChEBI
CAS Number

Drug Properties

Molecular Weight	127.06
ALogP	-0.8386
MLogP	1.79
XLogP	0.307
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	30.66
RO5 Violation	0