NPASS drugs

Drug Information

Drug ID:	NPD4792
Drug Name:
Molecular Formula:	C21H33ClO5
Canonical SMILES:	OC(=O)COC/C=CC[C@H]1[C@H](Cl)C[C@H]([C@@H]1/C=C/[C@H](C1CCCCC1C)O)O
Standard InCHI:	InChI=1S/C21H33ClO5/c1-14-6-2-3-7-15(14)19(23)10-9-17-16(18(22)12-20(17)24)8-4-5-11-27-13-21(25)26/h4-5,9-10,14-20,23-24H,2-3,6-8,11-13H2,1H3,(H,25,26)/b5-4-,10-9+/t14?,15?,16-,17-,18-,19-,20-/m1/s1
Standard InCHIKey:	JPMWVHYATGJOOX-OSIODEBVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4792

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	119
0.1-0.2	928
0.2-0.3	3427
0.3-0.4	11385
0.4-0.5	7719
0.5-0.6	6453
0.6-0.7	849
0.7-0.8	10
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	0.7245	NPC184461
Intermediate Similarity	0.7216	NPC475732
Intermediate Similarity	0.7172	NPC475405
Intermediate Similarity	0.7113	NPC23748
Intermediate Similarity	0.7113	NPC49208
Intermediate Similarity	0.71	NPC475712
Intermediate Similarity	0.7087	NPC472467
Intermediate Similarity	0.7053	NPC226226
Intermediate Similarity	0.7053	NPC477088
Intermediate Similarity	0.7053	NPC55304
Remote Similarity	0.6961	NPC472466
Remote Similarity	0.6947	NPC260814
Remote Similarity	0.6947	NPC39547
Remote Similarity	0.6947	NPC27949
Remote Similarity	0.6947	NPC323249
Remote Similarity	0.6923	NPC4299
Remote Similarity	0.6893	NPC472468
Remote Similarity	0.686	NPC470973
Remote Similarity	0.6842	NPC476439
Remote Similarity	0.6842	NPC40049
Remote Similarity	0.6827	NPC53555
Remote Similarity	0.6813	NPC101622
Remote Similarity	0.68	NPC35933
Remote Similarity	0.68	NPC471494
Remote Similarity	0.6789	NPC470972
Remote Similarity	0.6774	NPC477085
Remote Similarity	0.6768	NPC472473
Remote Similarity	0.6735	NPC88735
Remote Similarity	0.6735	NPC316844
Remote Similarity	0.6735	NPC112868
Remote Similarity	0.6733	NPC311163
Remote Similarity	0.6726	NPC208307
Remote Similarity	0.6702	NPC474280
Remote Similarity	0.6701	NPC201225
Remote Similarity	0.6701	NPC86971
Remote Similarity	0.6701	NPC471537
Remote Similarity	0.6699	NPC20946
Remote Similarity	0.6667	NPC474278
Remote Similarity	0.6667	NPC7414
Remote Similarity	0.6667	NPC473577
Remote Similarity	0.6667	NPC475585
Remote Similarity	0.6667	NPC477086
Remote Similarity	0.6667	NPC474252
Remote Similarity	0.6667	NPC474550
Remote Similarity	0.6667	NPC472254
Remote Similarity	0.6667	NPC316629
Remote Similarity	0.6667	NPC477087
Remote Similarity	0.6667	NPC45409
Remote Similarity	0.6636	NPC88009
Remote Similarity	0.6633	NPC115418
Remote Similarity	0.6607	NPC470980
Remote Similarity	0.6607	NPC475290
Remote Similarity	0.6606	NPC473510
Remote Similarity	0.6604	NPC469491
Remote Similarity	0.66	NPC474809
Remote Similarity	0.66	NPC477667
Remote Similarity	0.6577	NPC475623
Remote Similarity	0.6577	NPC475334
Remote Similarity	0.6577	NPC474775
Remote Similarity	0.6577	NPC473694
Remote Similarity	0.6574	NPC231751
Remote Similarity	0.6574	NPC472290
Remote Similarity	0.6574	NPC210337
Remote Similarity	0.6571	NPC177641
Remote Similarity	0.6571	NPC208839
Remote Similarity	0.6571	NPC234335
Remote Similarity	0.6569	NPC477668
Remote Similarity	0.6569	NPC202394
Remote Similarity	0.6566	NPC475944
Remote Similarity	0.6566	NPC474894
Remote Similarity	0.6566	NPC47031
Remote Similarity	0.6562	NPC279537
Remote Similarity	0.6559	NPC473361
Remote Similarity	0.6559	NPC329904
Remote Similarity	0.6552	NPC258711
Remote Similarity	0.6552	NPC191620
Remote Similarity	0.6552	NPC35069
Remote Similarity	0.6549	NPC475176
Remote Similarity	0.6545	NPC475617
Remote Similarity	0.6542	NPC470974
Remote Similarity	0.6542	NPC470978
Remote Similarity	0.6538	NPC133450
Remote Similarity	0.6538	NPC473647
Remote Similarity	0.6538	NPC246028
Remote Similarity	0.6531	NPC139712
Remote Similarity	0.6531	NPC242767
Remote Similarity	0.6531	NPC475210
Remote Similarity	0.6526	NPC477422
Remote Similarity	0.6522	NPC181298
Remote Similarity	0.6518	NPC201144
Remote Similarity	0.6518	NPC121518
Remote Similarity	0.6518	NPC80809
Remote Similarity	0.6518	NPC475335
Remote Similarity	0.6518	NPC103298
Remote Similarity	0.6518	NPC475331
Remote Similarity	0.6518	NPC288502
Remote Similarity	0.6518	NPC181104
Remote Similarity	0.6514	NPC65700
Remote Similarity	0.6505	NPC245004
Remote Similarity	0.6505	NPC131329
Remote Similarity	0.6495	NPC84360
Remote Similarity	0.6491	NPC68248
Remote Similarity	0.6481	NPC473153
Remote Similarity	0.6476	NPC177668
Remote Similarity	0.6476	NPC78973
Remote Similarity	0.6476	NPC3952
Remote Similarity	0.6471	NPC471795
Remote Similarity	0.6471	NPC11804
Remote Similarity	0.6465	NPC472470
Remote Similarity	0.6465	NPC474592
Remote Similarity	0.6465	NPC233332
Remote Similarity	0.646	NPC475414
Remote Similarity	0.646	NPC60315
Remote Similarity	0.646	NPC173172
Remote Similarity	0.6458	NPC477421
Remote Similarity	0.6455	NPC472826
Remote Similarity	0.6455	NPC38855
Remote Similarity	0.6455	NPC230546
Remote Similarity	0.6449	NPC121825
Remote Similarity	0.6442	NPC473879
Remote Similarity	0.6441	NPC216665
Remote Similarity	0.6441	NPC121816
Remote Similarity	0.6436	NPC42476
Remote Similarity	0.6436	NPC161045
Remote Similarity	0.6436	NPC311070
Remote Similarity	0.6435	NPC475274
Remote Similarity	0.6435	NPC322912
Remote Similarity	0.6429	NPC474816
Remote Similarity	0.6429	NPC172066
Remote Similarity	0.6429	NPC248775
Remote Similarity	0.6429	NPC209135
Remote Similarity	0.6429	NPC474124
Remote Similarity	0.6422	NPC475032
Remote Similarity	0.6422	NPC475033
Remote Similarity	0.6422	NPC205143
Remote Similarity	0.6422	NPC69385
Remote Similarity	0.6422	NPC254121
Remote Similarity	0.6422	NPC182811
Remote Similarity	0.6417	NPC109603
Remote Similarity	0.6417	NPC93688
Remote Similarity	0.6415	NPC249034
Remote Similarity	0.641	NPC189338
Remote Similarity	0.641	NPC95290
Remote Similarity	0.6408	NPC322922
Remote Similarity	0.6408	NPC329692
Remote Similarity	0.6408	NPC321812
Remote Similarity	0.6404	NPC131665
Remote Similarity	0.6404	NPC469957
Remote Similarity	0.6404	NPC469959
Remote Similarity	0.6404	NPC255387
Remote Similarity	0.6404	NPC472263
Remote Similarity	0.6404	NPC108682
Remote Similarity	0.6404	NPC472820
Remote Similarity	0.64	NPC472471
Remote Similarity	0.64	NPC156797
Remote Similarity	0.64	NPC287903
Remote Similarity	0.64	NPC25554
Remote Similarity	0.64	NPC315731
Remote Similarity	0.6396	NPC303559
Remote Similarity	0.6392	NPC470899
Remote Similarity	0.6389	NPC472469
Remote Similarity	0.6389	NPC240838
Remote Similarity	0.6389	NPC476720
Remote Similarity	0.6381	NPC82876
Remote Similarity	0.6379	NPC37116
Remote Similarity	0.6373	NPC243618
Remote Similarity	0.6373	NPC70424
Remote Similarity	0.6373	NPC78673
Remote Similarity	0.6373	NPC160517
Remote Similarity	0.6373	NPC471302
Remote Similarity	0.6373	NPC474776
Remote Similarity	0.6373	NPC186155
Remote Similarity	0.6372	NPC200861
Remote Similarity	0.6372	NPC272632
Remote Similarity	0.6372	NPC473543
Remote Similarity	0.6372	NPC475676
Remote Similarity	0.6372	NPC220964
Remote Similarity	0.6364	NPC117066
Remote Similarity	0.6364	NPC159763
Remote Similarity	0.6364	NPC180725
Remote Similarity	0.6364	NPC96399
Remote Similarity	0.6364	NPC223700
Remote Similarity	0.6364	NPC278386
Remote Similarity	0.6364	NPC233295
Remote Similarity	0.6364	NPC181147
Remote Similarity	0.6364	NPC274458
Remote Similarity	0.6364	NPC470149
Remote Similarity	0.6364	NPC469918
Remote Similarity	0.6364	NPC469919
Remote Similarity	0.6364	NPC222011
Remote Similarity	0.6364	NPC124512
Remote Similarity	0.6364	NPC475653
Remote Similarity	0.6364	NPC470148
Remote Similarity	0.6356	NPC101400
Remote Similarity	0.6356	NPC273242
Remote Similarity	0.6356	NPC101965
Remote Similarity	0.6355	NPC469645
Remote Similarity	0.6355	NPC469692
Remote Similarity	0.6355	NPC156553
Remote Similarity	0.6354	NPC107654

Drug Structure

NPD4792 OpenBabel08211705272D 30 31 0 0 1 0 0 0 0 0999 V2000 3.5686 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 4.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 5.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 2.9945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8366 2.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1054 6.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.7626 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 7.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 7.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 5.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 4.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 8.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 16 8 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 9 1 1 0 0 0 17 20 1 0 0 0 0 18 22 1 1 0 0 0 19 10 1 1 0 0 0 19 23 1 0 0 0 0 20 24 1 6 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010533
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311208
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.20
ALogP	-1.0513
MLogP	3.11
XLogP	3.482
HDA	5
HBD	3
Rotatable Bonds	14
TPSA	86.99
RO5 Violation	0