NPASS drugs

Drug Information

Drug ID:	NPD9366
Drug Name:	Uracil Mustard; Uramustine
Molecular Formula:	C8H11Cl2N3O2
Canonical SMILES:	ClCCN(c1cnc(nc1O)O)CCCl
Standard InCHI:	InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)
Standard InCHIKey:	IDPUKCWIGUEADI-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9366

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	2136
0.1-0.2	23326
0.2-0.3	3293
0.3-0.4	1720
0.4-0.5	279
0.5-0.6	111
0.6-0.7	20
0.7-0.8	5
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7769	NPC27699
Intermediate Similarity	0.7647	NPC75844
Intermediate Similarity	0.7603	NPC163105
Intermediate Similarity	0.736	NPC329046
Intermediate Similarity	0.7164	NPC248007
Remote Similarity	0.694	NPC139776
Remote Similarity	0.6786	NPC287876
Remote Similarity	0.6714	NPC14330
Remote Similarity	0.6642	NPC240084
Remote Similarity	0.6433	NPC52238

Showing 1 to 10 of 55 entries

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Drug Structure

External Identifiers

TTD	DAP000990
DrugBank	DB00791
ChEMBL	CHEMBL1488
IUPHAR/BPS	7621
PharmaGKB	PA451830
KEGG Drug	D06265
PubChem CID	6194
ChEBI	9884
CAS Number	66-75-1

Drug Properties

Molecular Weight	251.02
ALogP	0.6276
MLogP	1.57
XLogP	0.667
HDA	3
HBD	2
Rotatable Bonds	9
TPSA	69.48
RO5 Violation	0