NPASS drugs

Drug Information

Drug ID:	NPD2705
Drug Name:	Cetrimide
Molecular Formula:	C17H38N.BrH
Canonical SMILES:	CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
Standard InCHI:	InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1
Standard InCHIKey:	CXRFDZFCGOPDTD-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2705

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	3881
0.1-0.2	22030
0.2-0.3	4046
0.3-0.4	723
0.4-0.5	157
0.5-0.6	35
0.6-0.7	12
0.7-0.8	6
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	0.7879	NPC323644
Intermediate Similarity	0.75	NPC326791
Intermediate Similarity	0.75	NPC473035
Intermediate Similarity	0.7297	NPC471575
Intermediate Similarity	0.7297	NPC471440
Intermediate Similarity	0.7027	NPC166030
Remote Similarity	0.6923	NPC15231
Remote Similarity	0.6875	NPC313882
Remote Similarity	0.6486	NPC74599
Remote Similarity	0.641	NPC167301
Remote Similarity	0.625	NPC256060
Remote Similarity	0.6207	NPC258096
Remote Similarity	0.6098	NPC141914
Remote Similarity	0.6071	NPC26229
Remote Similarity	0.6071	NPC154477
Remote Similarity	0.6071	NPC239406
Remote Similarity	0.6071	NPC26974
Remote Similarity	0.6071	NPC77249
Remote Similarity	0.5938	NPC287807
Remote Similarity	0.5882	NPC270175
Remote Similarity	0.5833	NPC320889
Remote Similarity	0.5745	NPC201713
Remote Similarity	0.5714	NPC89422
Remote Similarity	0.5667	NPC329501
Remote Similarity	0.5625	NPC125872

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight	256.30
ALogP	-4.5301
MLogP	3.22
XLogP	6.912
HDA	0
HBD	0
Rotatable Bonds	17
TPSA	0
RO5 Violation	2