NPASS drugs

Drug Information

Drug ID:	NPD320
Drug Name:	Pipobroman
Molecular Formula:	C10H16Br2N2O2
Canonical SMILES:	BrCCC(=O)N1CCN(CC1)C(=O)CCBr
Standard InCHI:	InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2
Standard InCHIKey:	NJBFOOCLYDNZJN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD320

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	1852
0.1-0.2	25088
0.2-0.3	3306
0.3-0.4	526
0.4-0.5	107
0.5-0.6	11
0.6-0.7	0
0.7-0.8	0
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
Remote Similarity	0.5625	NPC292154
Remote Similarity	0.56	NPC234196

Drug Structure

External Identifiers

TTD	DAP000988
DrugBank	DB00236
ChEMBL	CHEMBL1585
IUPHAR/BPS	7271
PharmaGKB	PA164747673
KEGG Drug	D00467
PubChem CID	4842
ChEBI	8242
CAS Number	54-91-1

Drug Properties

Molecular Weight	353.96
ALogP	0.6472
MLogP	1.9
XLogP	1.15
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	40.62
RO5 Violation	0