NPASS drugs

Drug Information

Drug ID:	NPD8816
Drug Name:
Molecular Formula:	C5H14N
Canonical SMILES:	CC[N+](C)(C)C
Standard InCHI:	InChI=1S/C5H14N/c1-5-6(2,3)4/h5H2,1-4H3/q+1
Standard InCHIKey:	YOMFVLRTMZWACQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8816

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	23347
0.1-0.2	6346
0.2-0.3	961
0.3-0.4	164
0.4-0.5	40
0.5-0.6	22
0.6-0.7	7
0.7-0.8	1
0.8-0.85	2
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	0.8421	NPC329501
Intermediate Similarity	0.8421	NPC258096
Intermediate Similarity	0.75	NPC35268
Remote Similarity	0.6957	NPC263968
Remote Similarity	0.6875	NPC246534
Remote Similarity	0.6875	NPC274538
Remote Similarity	0.6818	NPC119368
Remote Similarity	0.625	NPC166294
Remote Similarity	0.6154	NPC136014
Remote Similarity	0.6087	NPC245814
Remote Similarity	0.5926	NPC285308
Remote Similarity	0.5926	NPC326044
Remote Similarity	0.5909	NPC27869
Remote Similarity	0.5909	NPC51917
Remote Similarity	0.5833	NPC133836
Remote Similarity	0.5769	NPC89546
Remote Similarity	0.5714	NPC325909
Remote Similarity	0.56	NPC106203

Drug Structure

External Identifiers

TTD	DIB003287
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	88.11
ALogP	-0.7843
MLogP	1.9
XLogP	0.295
HDA	0
HBD	0
Rotatable Bonds	5
TPSA	0
RO5 Violation	0