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

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
Remote Similarity	0.6392	NPC313754
Remote Similarity	0.6392	NPC54320
Remote Similarity	0.6392	NPC311197
Remote Similarity	0.6364	NPC326364
Remote Similarity	0.6286	NPC5707
Remote Similarity	0.626	NPC222061
Remote Similarity	0.625	NPC63433
Remote Similarity	0.6242	NPC207633
Remote Similarity	0.6204	NPC248627
Remote Similarity	0.6149	NPC321929
Remote Similarity	0.6121	NPC261595
Remote Similarity	0.6084	NPC324033
Remote Similarity	0.6084	NPC321458
Remote Similarity	0.6043	NPC68938
Remote Similarity	0.6016	NPC476128
Remote Similarity	0.5986	NPC246193
Remote Similarity	0.5906	NPC57279
Remote Similarity	0.5879	NPC321393
Remote Similarity	0.5872	NPC164845
Remote Similarity	0.5844	NPC317821
Remote Similarity	0.5823	NPC269827
Remote Similarity	0.5821	NPC476564
Remote Similarity	0.5789	NPC273327
Remote Similarity	0.5782	NPC144223
Remote Similarity	0.5779	NPC129756
Remote Similarity	0.5778	NPC119133
Remote Similarity	0.5772	NPC104011
Remote Similarity	0.5769	NPC314152
Remote Similarity	0.5759	NPC164665
Remote Similarity	0.5725	NPC4837
Remote Similarity	0.5725	NPC312187
Remote Similarity	0.5714	NPC150853
Remote Similarity	0.5714	NPC327613
Remote Similarity	0.5714	NPC33996
Remote Similarity	0.5696	NPC156461
Remote Similarity	0.5696	NPC107374
Remote Similarity	0.5696	NPC21448
Remote Similarity	0.5669	NPC229974
Remote Similarity	0.566	NPC189068
Remote Similarity	0.5641	NPC209525
Remote Similarity	0.5641	NPC161659
Remote Similarity	0.563	NPC10466
Remote Similarity	0.5625	NPC309832
Remote Similarity	0.5625	NPC219313
Remote Similarity	0.5603	NPC313547

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