NPASS drugs

Drug Information

Drug ID:	NPD9187
Drug Name:	Propylthiouracil
Molecular Formula:	C7H10N2OS
Canonical SMILES:	CCCc1cc(O)nc(n1)S
Standard InCHI:	InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
Standard InCHIKey:	KNAHARQHSZJURB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9187

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	351
0.1-0.2	10266
0.2-0.3	14694
0.3-0.4	3718
0.4-0.5	1663
0.5-0.6	175
0.6-0.7	15
0.7-0.8	7
0.8-0.85	1
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	0.84	NPC248627
Intermediate Similarity	0.7358	NPC278874
Intermediate Similarity	0.7325	NPC224632
Intermediate Similarity	0.7267	NPC476688
Intermediate Similarity	0.7267	NPC476686
Intermediate Similarity	0.7267	NPC105758
Intermediate Similarity	0.7117	NPC208060
Intermediate Similarity	0.7099	NPC164664
Remote Similarity	0.6964	NPC144114
Remote Similarity	0.6864	NPC477891
Remote Similarity	0.6821	NPC260919
Remote Similarity	0.6648	NPC208751
Remote Similarity	0.6646	NPC118135
Remote Similarity	0.6646	NPC314440
Remote Similarity	0.6629	NPC472289
Remote Similarity	0.6629	NPC230805
Remote Similarity	0.6384	NPC254762
Remote Similarity	0.6277	NPC27699
Remote Similarity	0.6111	NPC161292
Remote Similarity	0.6093	NPC75999
Remote Similarity	0.6025	NPC470394
Remote Similarity	0.6025	NPC470403
Remote Similarity	0.6025	NPC470404
Remote Similarity	0.5975	NPC471596
Remote Similarity	0.5964	NPC153769
Remote Similarity	0.5963	NPC60553
Remote Similarity	0.5951	NPC470395
Remote Similarity	0.5938	NPC280853
Remote Similarity	0.5928	NPC36168
Remote Similarity	0.5921	NPC151489
Remote Similarity	0.5901	NPC245657
Remote Similarity	0.5901	NPC285016
Remote Similarity	0.5899	NPC163105
Remote Similarity	0.5893	NPC120070
Remote Similarity	0.5882	NPC84508
Remote Similarity	0.5879	NPC257142
Remote Similarity	0.5848	NPC25899
Remote Similarity	0.5814	NPC315214
Remote Similarity	0.5814	NPC47298
Remote Similarity	0.5793	NPC471598
Remote Similarity	0.578	NPC32028
Remote Similarity	0.578	NPC159319
Remote Similarity	0.5774	NPC284348
Remote Similarity	0.5756	NPC120798
Remote Similarity	0.5723	NPC220523
Remote Similarity	0.5723	NPC48192
Remote Similarity	0.5723	NPC79911
Remote Similarity	0.5683	NPC75844
Remote Similarity	0.5679	NPC471594
Remote Similarity	0.5674	NPC222061
Remote Similarity	0.564	NPC116573
Remote Similarity	0.5636	NPC42483
Remote Similarity	0.5625	NPC329046
Remote Similarity	0.56	NPC97367

Drug Structure

External Identifiers

TTD	DAP001247
DrugBank	DB00550
ChEMBL	CHEMBL1518
IUPHAR/BPS	6650
PharmaGKB	PA451156
KEGG Drug	D00562
PubChem CID	657298
ChEBI	8502
CAS Number	51-52-5

Drug Properties

Molecular Weight	170.05
ALogP	0.0696
MLogP	1.79
XLogP	1.853
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	84.81
RO5 Violation	0