NPASS drugs

Drug Information

Drug ID:	NPD999
Drug Name:	antineoplaston A-10, Burzynski Institute
Molecular Formula:	C13H14N2O3
Canonical SMILES:	OC(=N[C@H]1CCC(=NC1=O)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C13H14N2O3/c16-11-7-6-10(13(18)15-11)14-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16,18)/t10-/m0/s1
Standard InCHIKey:	OQGRFQCUGLKSAV-JTQLQIEISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD999

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	86
0.1-0.2	615
0.2-0.3	3796
0.3-0.4	11114
0.4-0.5	12287
0.5-0.6	2444
0.6-0.7	457
0.7-0.8	86
0.8-0.85	5
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	0.8384	NPC226438
Intermediate Similarity	0.8137	NPC161972
Intermediate Similarity	0.8137	NPC303045
Intermediate Similarity	0.8125	NPC33742
Intermediate Similarity	0.8	NPC12730
Intermediate Similarity	0.7982	NPC285926
Intermediate Similarity	0.7982	NPC315276
Intermediate Similarity	0.7982	NPC14672
Intermediate Similarity	0.7981	NPC311242
Intermediate Similarity	0.7944	NPC164859
Intermediate Similarity	0.7921	NPC258627
Intermediate Similarity	0.7921	NPC172128
Intermediate Similarity	0.789	NPC327481
Intermediate Similarity	0.7768	NPC319579
Intermediate Similarity	0.7759	NPC470545
Intermediate Similarity	0.7745	NPC316108
Intermediate Similarity	0.7723	NPC325441
Intermediate Similarity	0.7692	NPC470546
Intermediate Similarity	0.7672	NPC470544
Intermediate Similarity	0.7615	NPC471317
Intermediate Similarity	0.7565	NPC276949
Intermediate Similarity	0.7565	NPC35850
Intermediate Similarity	0.7547	NPC25565
Intermediate Similarity	0.7544	NPC329011
Intermediate Similarity	0.7521	NPC175726
Intermediate Similarity	0.7521	NPC474082
Intermediate Similarity	0.75	NPC111428
Intermediate Similarity	0.75	NPC71684
Intermediate Similarity	0.7478	NPC474584
Intermediate Similarity	0.7477	NPC475439
Intermediate Similarity	0.7477	NPC473501
Intermediate Similarity	0.7455	NPC202613
Intermediate Similarity	0.7451	NPC471638
Intermediate Similarity	0.7377	NPC6975
Intermediate Similarity	0.7315	NPC33168
Intermediate Similarity	0.7315	NPC122493
Intermediate Similarity	0.7315	NPC293628
Intermediate Similarity	0.7315	NPC324569
Intermediate Similarity	0.7315	NPC10781
Intermediate Similarity	0.7308	NPC470877
Intermediate Similarity	0.7308	NPC313694
Intermediate Similarity	0.7308	NPC242159
Intermediate Similarity	0.729	NPC58674
Intermediate Similarity	0.7288	NPC188010
Intermediate Similarity	0.7288	NPC197470
Intermediate Similarity	0.7273	NPC192623
Intermediate Similarity	0.7273	NPC200964
Intermediate Similarity	0.7264	NPC323164
Intermediate Similarity	0.7238	NPC78041
Intermediate Similarity	0.7238	NPC141139
Intermediate Similarity	0.7238	NPC121872
Intermediate Similarity	0.7238	NPC471307
Intermediate Similarity	0.7238	NPC74936
Intermediate Similarity	0.7238	NPC159178
Intermediate Similarity	0.7238	NPC209764
Intermediate Similarity	0.7227	NPC239357
Intermediate Similarity	0.7222	NPC3371
Intermediate Similarity	0.7222	NPC469666
Intermediate Similarity	0.7213	NPC202521
Intermediate Similarity	0.7203	NPC118202
Intermediate Similarity	0.717	NPC245259
Intermediate Similarity	0.7168	NPC211551
Intermediate Similarity	0.7167	NPC169328
Intermediate Similarity	0.7131	NPC476990
Intermediate Similarity	0.712	NPC47667
Intermediate Similarity	0.712	NPC4974
Intermediate Similarity	0.712	NPC101719
Intermediate Similarity	0.712	NPC474926
Intermediate Similarity	0.7109	NPC255447
Intermediate Similarity	0.7107	NPC237420
Intermediate Similarity	0.7107	NPC310467
Intermediate Similarity	0.7107	NPC314992
Intermediate Similarity	0.7087	NPC473322
Intermediate Similarity	0.7083	NPC82963
Intermediate Similarity	0.7083	NPC2265
Intermediate Similarity	0.708	NPC275467
Intermediate Similarity	0.708	NPC224610
Intermediate Similarity	0.708	NPC113326
Intermediate Similarity	0.708	NPC194390
Intermediate Similarity	0.708	NPC88267
Intermediate Similarity	0.7059	NPC205652
Intermediate Similarity	0.7054	NPC318154
Intermediate Similarity	0.7049	NPC319950
Intermediate Similarity	0.704	NPC222466
Intermediate Similarity	0.7037	NPC471309
Intermediate Similarity	0.7025	NPC311737
Intermediate Similarity	0.7025	NPC38458
Intermediate Similarity	0.7018	NPC67043
Intermediate Similarity	0.7016	NPC27581
Intermediate Similarity	0.7016	NPC252878
Intermediate Similarity	0.7	NPC235421
Remote Similarity	0.6992	NPC239762
Remote Similarity	0.6992	NPC163392
Remote Similarity	0.6992	NPC478014
Remote Similarity	0.6992	NPC478015
Remote Similarity	0.6992	NPC478016
Remote Similarity	0.6984	NPC474479
Remote Similarity	0.6977	NPC130309
Remote Similarity	0.697	NPC127741
Remote Similarity	0.6967	NPC220698
Remote Similarity	0.696	NPC35996
Remote Similarity	0.696	NPC46427
Remote Similarity	0.6957	NPC274089
Remote Similarity	0.6957	NPC45033
Remote Similarity	0.6957	NPC191215
Remote Similarity	0.6952	NPC198747
Remote Similarity	0.6944	NPC265521
Remote Similarity	0.6937	NPC322598
Remote Similarity	0.6917	NPC471318
Remote Similarity	0.6905	NPC22746
Remote Similarity	0.6899	NPC200589
Remote Similarity	0.6899	NPC300315
Remote Similarity	0.6899	NPC325651
Remote Similarity	0.6893	NPC285773
Remote Similarity	0.6887	NPC12429
Remote Similarity	0.6885	NPC254088
Remote Similarity	0.6875	NPC199738
Remote Similarity	0.6875	NPC210950
Remote Similarity	0.6875	NPC319766
Remote Similarity	0.687	NPC476198
Remote Similarity	0.6855	NPC45777
Remote Similarity	0.6855	NPC477061
Remote Similarity	0.6855	NPC190663
Remote Similarity	0.6847	NPC472258
Remote Similarity	0.6818	NPC248283
Remote Similarity	0.6818	NPC256452
Remote Similarity	0.681	NPC473498
Remote Similarity	0.6797	NPC477937
Remote Similarity	0.6794	NPC246913
Remote Similarity	0.6794	NPC326966
Remote Similarity	0.6794	NPC325479
Remote Similarity	0.6788	NPC471680
Remote Similarity	0.6769	NPC478147
Remote Similarity	0.6765	NPC127343
Remote Similarity	0.675	NPC273814
Remote Similarity	0.6746	NPC160493
Remote Similarity	0.6742	NPC244866
Remote Similarity	0.6742	NPC287401
Remote Similarity	0.6724	NPC473418
Remote Similarity	0.6721	NPC317254
Remote Similarity	0.672	NPC80150
Remote Similarity	0.672	NPC27833
Remote Similarity	0.672	NPC476183
Remote Similarity	0.6719	NPC472414
Remote Similarity	0.6716	NPC471264
Remote Similarity	0.6716	NPC471265
Remote Similarity	0.6698	NPC203076
Remote Similarity	0.6696	NPC178902
Remote Similarity	0.6696	NPC178681
Remote Similarity	0.6695	NPC153690
Remote Similarity	0.6694	NPC474544
Remote Similarity	0.6694	NPC1986
Remote Similarity	0.6691	NPC16188
Remote Similarity	0.6667	NPC476184
Remote Similarity	0.6667	NPC476281
Remote Similarity	0.6667	NPC132636
Remote Similarity	0.6667	NPC246079
Remote Similarity	0.6667	NPC275410
Remote Similarity	0.6667	NPC231705
Remote Similarity	0.6641	NPC317758
Remote Similarity	0.6639	NPC470550
Remote Similarity	0.6639	NPC258056
Remote Similarity	0.6636	NPC322387
Remote Similarity	0.6618	NPC476259
Remote Similarity	0.6614	NPC474862
Remote Similarity	0.6614	NPC142577
Remote Similarity	0.6593	NPC68865
Remote Similarity	0.6583	NPC474149
Remote Similarity	0.6574	NPC477693
Remote Similarity	0.6574	NPC477704
Remote Similarity	0.6574	NPC329064
Remote Similarity	0.6571	NPC44830
Remote Similarity	0.6569	NPC476989
Remote Similarity	0.6565	NPC296712
Remote Similarity	0.6565	NPC71271
Remote Similarity	0.6562	NPC472415
Remote Similarity	0.6562	NPC476278
Remote Similarity	0.6555	NPC24101
Remote Similarity	0.6555	NPC96224
Remote Similarity	0.6552	NPC471310
Remote Similarity	0.6547	NPC209509
Remote Similarity	0.6541	NPC257390
Remote Similarity	0.6532	NPC188867
Remote Similarity	0.6532	NPC281686
Remote Similarity	0.6532	NPC106551
Remote Similarity	0.6525	NPC474973
Remote Similarity	0.6525	NPC130898
Remote Similarity	0.6525	NPC474804
Remote Similarity	0.6522	NPC214200
Remote Similarity	0.6522	NPC228400
Remote Similarity	0.6522	NPC469457
Remote Similarity	0.6522	NPC161069
Remote Similarity	0.6522	NPC468984
Remote Similarity	0.6522	NPC176226
Remote Similarity	0.6512	NPC476260
Remote Similarity	0.6512	NPC476241
Remote Similarity	0.6508	NPC283760
Remote Similarity	0.6503	NPC162104
Remote Similarity	0.6503	NPC300443
Remote Similarity	0.65	NPC108218

Drug Structure

External Identifiers

TTD	DIB003642
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	246.10
ALogP	-1.3084
MLogP	2.34
XLogP	2.831
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	82.25
RO5 Violation	0