NPASS drugs

Drug Information

Drug ID:	NPD747
Drug Name:	PF-2393296
Molecular Formula:	C12H14FNO2
Canonical SMILES:	OC(=O)[C@H]1NC[C@H](C1)Cc1cccc(c1)F
Standard InCHI:	InChI=1S/C12H14FNO2/c13-10-3-1-2-8(5-10)4-9-6-11(12(15)16)14-7-9/h1-3,5,9,11,14H,4,6-7H2,(H,15,16)/t9-,11-/m0/s1
Standard InCHIKey:	RGFRGRZSMVXTLF-ONGXEEELSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD747

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	88
0.1-0.2	562
0.2-0.3	2796
0.3-0.4	13305
0.4-0.5	11808
0.5-0.6	1890
0.6-0.7	402
0.7-0.8	34
0.8-0.85	4
0.85-0.9	1
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
High Similarity	0.8796	NPC67043
Intermediate Similarity	0.8318	NPC293628
Intermediate Similarity	0.8318	NPC324569
Intermediate Similarity	0.8318	NPC122493
Intermediate Similarity	0.8318	NPC10781
Intermediate Similarity	0.7946	NPC164859
Intermediate Similarity	0.7909	NPC322598
Intermediate Similarity	0.7739	NPC327481
Intermediate Similarity	0.7679	NPC12730
Intermediate Similarity	0.7647	NPC474584
Intermediate Similarity	0.7627	NPC319579
Intermediate Similarity	0.7563	NPC329011
Intermediate Similarity	0.75	NPC476198
Intermediate Similarity	0.75	NPC477937
Intermediate Similarity	0.7317	NPC197470
Intermediate Similarity	0.7313	NPC314835
Intermediate Similarity	0.7299	NPC57976
Intermediate Similarity	0.7244	NPC71684
Intermediate Similarity	0.719	NPC313981
Intermediate Similarity	0.7188	NPC84281
Intermediate Similarity	0.7188	NPC317474
Intermediate Similarity	0.7188	NPC213126
Intermediate Similarity	0.7188	NPC291027
Intermediate Similarity	0.7188	NPC169485
Intermediate Similarity	0.712	NPC285926
Intermediate Similarity	0.712	NPC281686
Intermediate Similarity	0.712	NPC106551
Intermediate Similarity	0.712	NPC315276
Intermediate Similarity	0.712	NPC188867
Intermediate Similarity	0.712	NPC14672
Intermediate Similarity	0.708	NPC132636
Intermediate Similarity	0.7077	NPC222466
Intermediate Similarity	0.7071	NPC315266
Intermediate Similarity	0.7068	NPC69496
Intermediate Similarity	0.7031	NPC200964
Intermediate Similarity	0.7023	NPC101719
Intermediate Similarity	0.7023	NPC474847
Intermediate Similarity	0.7008	NPC314992
Intermediate Similarity	0.7	NPC35996
Remote Similarity	0.6993	NPC2501
Remote Similarity	0.6992	NPC473322
Remote Similarity	0.6984	NPC2265
Remote Similarity	0.6981	NPC127343
Remote Similarity	0.6978	NPC269398
Remote Similarity	0.6978	NPC263493
Remote Similarity	0.696	NPC33742
Remote Similarity	0.6953	NPC239697
Remote Similarity	0.6944	NPC44830
Remote Similarity	0.6937	NPC325441
Remote Similarity	0.6929	NPC161069
Remote Similarity	0.6912	NPC245836
Remote Similarity	0.6912	NPC233910
Remote Similarity	0.6905	NPC101139
Remote Similarity	0.688	NPC35850
Remote Similarity	0.688	NPC276949
Remote Similarity	0.6879	NPC52748
Remote Similarity	0.6875	NPC317784
Remote Similarity	0.6875	NPC310467
Remote Similarity	0.6875	NPC142638
Remote Similarity	0.6871	NPC469903
Remote Similarity	0.687	NPC6975
Remote Similarity	0.6866	NPC311753
Remote Similarity	0.6853	NPC311658
Remote Similarity	0.6849	NPC122590
Remote Similarity	0.6847	NPC322387
Remote Similarity	0.6846	NPC326079
Remote Similarity	0.6846	NPC56634
Remote Similarity	0.6842	NPC323164
Remote Similarity	0.6833	NPC304761
Remote Similarity	0.6833	NPC150254
Remote Similarity	0.6833	NPC226778
Remote Similarity	0.6833	NPC147000
Remote Similarity	0.6831	NPC5620
Remote Similarity	0.6814	NPC258627
Remote Similarity	0.68	NPC469902
Remote Similarity	0.6797	NPC169328
Remote Similarity	0.6794	NPC27581
Remote Similarity	0.6789	NPC285773
Remote Similarity	0.6769	NPC80150
Remote Similarity	0.6769	NPC190663
Remote Similarity	0.6765	NPC130309
Remote Similarity	0.6765	NPC255447
Remote Similarity	0.6765	NPC157311
Remote Similarity	0.6761	NPC476978
Remote Similarity	0.6754	NPC86987
Remote Similarity	0.6742	NPC474082
Remote Similarity	0.6742	NPC175726
Remote Similarity	0.6736	NPC329761
Remote Similarity	0.6736	NPC138775
Remote Similarity	0.6736	NPC225648
Remote Similarity	0.6718	NPC202521
Remote Similarity	0.6716	NPC322433
Remote Similarity	0.6716	NPC65310
Remote Similarity	0.6715	NPC8761
Remote Similarity	0.6715	NPC44805
Remote Similarity	0.6714	NPC98424
Remote Similarity	0.6714	NPC470884
Remote Similarity	0.6714	NPC92784
Remote Similarity	0.6714	NPC178662
Remote Similarity	0.6714	NPC476133
Remote Similarity	0.6713	NPC209509
Remote Similarity	0.6694	NPC158854
Remote Similarity	0.669	NPC471820
Remote Similarity	0.669	NPC471821
Remote Similarity	0.6667	NPC95965
Remote Similarity	0.6667	NPC314114
Remote Similarity	0.6667	NPC470545
Remote Similarity	0.6667	NPC160493
Remote Similarity	0.6667	NPC86670
Remote Similarity	0.6667	NPC197743
Remote Similarity	0.6667	NPC297145
Remote Similarity	0.6667	NPC327226
Remote Similarity	0.6667	NPC70940
Remote Similarity	0.6667	NPC274455
Remote Similarity	0.6644	NPC129666
Remote Similarity	0.6643	NPC471264
Remote Similarity	0.6643	NPC471265
Remote Similarity	0.6641	NPC476990
Remote Similarity	0.6641	NPC478014
Remote Similarity	0.6641	NPC478016
Remote Similarity	0.6641	NPC478015
Remote Similarity	0.6638	NPC291070
Remote Similarity	0.6638	NPC246757
Remote Similarity	0.6637	NPC329064
Remote Similarity	0.6621	NPC145113
Remote Similarity	0.6618	NPC16031
Remote Similarity	0.6618	NPC111428
Remote Similarity	0.6618	NPC161593
Remote Similarity	0.6618	NPC145888
Remote Similarity	0.6615	NPC470546
Remote Similarity	0.6597	NPC316008
Remote Similarity	0.6597	NPC313867
Remote Similarity	0.6589	NPC470544
Remote Similarity	0.6585	NPC191215
Remote Similarity	0.6585	NPC274089
Remote Similarity	0.6581	NPC40663
Remote Similarity	0.6579	NPC469901
Remote Similarity	0.6575	NPC240848
Remote Similarity	0.6573	NPC77905
Remote Similarity	0.6573	NPC468984
Remote Similarity	0.6573	NPC43477
Remote Similarity	0.6571	NPC151706
Remote Similarity	0.6571	NPC474787
Remote Similarity	0.6571	NPC475598
Remote Similarity	0.6571	NPC273907
Remote Similarity	0.6571	NPC475318
Remote Similarity	0.6571	NPC49577
Remote Similarity	0.6571	NPC293377
Remote Similarity	0.6571	NPC260045
Remote Similarity	0.6571	NPC9687
Remote Similarity	0.6571	NPC474811
Remote Similarity	0.6571	NPC476102
Remote Similarity	0.6571	NPC90194
Remote Similarity	0.6571	NPC118099
Remote Similarity	0.6571	NPC76785
Remote Similarity	0.6571	NPC79465
Remote Similarity	0.6571	NPC474855
Remote Similarity	0.6569	NPC325651
Remote Similarity	0.6569	NPC200589
Remote Similarity	0.6567	NPC22746
Remote Similarity	0.6565	NPC319950
Remote Similarity	0.6556	NPC324850
Remote Similarity	0.6554	NPC300443
Remote Similarity	0.6552	NPC314358
Remote Similarity	0.6552	NPC262077
Remote Similarity	0.6549	NPC48202
Remote Similarity	0.6544	NPC152850
Remote Similarity	0.6544	NPC307437
Remote Similarity	0.6544	NPC89923
Remote Similarity	0.6544	NPC105114
Remote Similarity	0.6544	NPC71933
Remote Similarity	0.6544	NPC72473
Remote Similarity	0.6544	NPC58827
Remote Similarity	0.6544	NPC239990
Remote Similarity	0.6541	NPC252878
Remote Similarity	0.6538	NPC469904
Remote Similarity	0.6528	NPC315283
Remote Similarity	0.6528	NPC314388
Remote Similarity	0.6525	NPC109580
Remote Similarity	0.6525	NPC478140
Remote Similarity	0.6522	NPC84288
Remote Similarity	0.6522	NPC316108
Remote Similarity	0.6512	NPC188010
Remote Similarity	0.65	NPC474473
Remote Similarity	0.65	NPC141050
Remote Similarity	0.65	NPC248283
Remote Similarity	0.6493	NPC46427
Remote Similarity	0.6489	NPC237420
Remote Similarity	0.6486	NPC475168
Remote Similarity	0.6486	NPC7817
Remote Similarity	0.6475	NPC471317
Remote Similarity	0.6471	NPC473003
Remote Similarity	0.6471	NPC136453
Remote Similarity	0.6471	NPC119326
Remote Similarity	0.6467	NPC473002
Remote Similarity	0.6466	NPC226438
Remote Similarity	0.6462	NPC239357
Remote Similarity	0.6458	NPC139326
Remote Similarity	0.6452	NPC63931
Remote Similarity	0.6449	NPC300315

Drug Structure

External Identifiers

TTD	DIB010174
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	223.10
ALogP	-0.0553
MLogP	2.34
XLogP	2.492
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	49.33
RO5 Violation	0