NPASS drugs

Drug Information

Drug ID:	NPD6927
Drug Name:	Gefarnate
Molecular Formula:	C27H44O2
Canonical SMILES:	C/C(=CCCC(=O)OC/C=C(/CCC=C(C)C)C)/CC/C=C(/CCC=C(C)C)C
Standard InCHI:	InChI=1S/C27H44O2/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16+,25-18+,26-20+
Standard InCHIKey:	ZPACYDRSPFRDHO-ROBAGEODSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6927

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	67
0.1-0.2	1917
0.2-0.3	11332
0.3-0.4	9953
0.4-0.5	5083
0.5-0.6	1952
0.6-0.7	499
0.7-0.8	74
0.8-0.85	8
0.85-0.9	3
0.9-0.95	1
0.95-1	1

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	0.9574	NPC135698
High Similarity	0.9149	NPC197467
High Similarity	0.8936	NPC47946
High Similarity	0.8936	NPC26600
High Similarity	0.86	NPC236338
Intermediate Similarity	0.8393	NPC79756
Intermediate Similarity	0.8367	NPC128280
Intermediate Similarity	0.8182	NPC293437
Intermediate Similarity	0.8182	NPC249850
Intermediate Similarity	0.8163	NPC270706
Intermediate Similarity	0.8036	NPC21946
Intermediate Similarity	0.8036	NPC254095
Intermediate Similarity	0.8	NPC96663
Intermediate Similarity	0.7966	NPC34883
Intermediate Similarity	0.7959	NPC12907
Intermediate Similarity	0.7931	NPC151648
Intermediate Similarity	0.7925	NPC151919
Intermediate Similarity	0.7917	NPC57923
Intermediate Similarity	0.7895	NPC82465
Intermediate Similarity	0.7885	NPC27264
Intermediate Similarity	0.7885	NPC15789
Intermediate Similarity	0.7857	NPC135863
Intermediate Similarity	0.7857	NPC129150
Intermediate Similarity	0.7857	NPC294938
Intermediate Similarity	0.7797	NPC68110
Intermediate Similarity	0.7736	NPC148056
Intermediate Similarity	0.7719	NPC223679
Intermediate Similarity	0.7719	NPC478096
Intermediate Similarity	0.7692	NPC15912
Intermediate Similarity	0.7593	NPC106531
Intermediate Similarity	0.7593	NPC170167
Intermediate Similarity	0.7586	NPC286189
Intermediate Similarity	0.7586	NPC478095
Intermediate Similarity	0.7581	NPC203335
Intermediate Similarity	0.75	NPC155849
Intermediate Similarity	0.75	NPC474913
Intermediate Similarity	0.7419	NPC248125
Intermediate Similarity	0.7407	NPC244452
Intermediate Similarity	0.7333	NPC55376
Intermediate Similarity	0.7321	NPC269615
Intermediate Similarity	0.7321	NPC478120
Intermediate Similarity	0.7308	NPC308331
Intermediate Similarity	0.7302	NPC194871
Intermediate Similarity	0.7258	NPC282760
Intermediate Similarity	0.7241	NPC471279
Intermediate Similarity	0.7241	NPC471277
Intermediate Similarity	0.7222	NPC289388
Intermediate Similarity	0.7213	NPC179087
Intermediate Similarity	0.7213	NPC210303
Intermediate Similarity	0.7213	NPC474658
Intermediate Similarity	0.7213	NPC217940
Intermediate Similarity	0.7213	NPC44343
Intermediate Similarity	0.72	NPC187922
Intermediate Similarity	0.7193	NPC28779
Intermediate Similarity	0.7193	NPC10316
Intermediate Similarity	0.7193	NPC173157
Intermediate Similarity	0.7193	NPC128061
Intermediate Similarity	0.7193	NPC223677
Intermediate Similarity	0.7193	NPC478117
Intermediate Similarity	0.7193	NPC200845
Intermediate Similarity	0.7188	NPC218477
Intermediate Similarity	0.7188	NPC470256
Intermediate Similarity	0.7167	NPC19241
Intermediate Similarity	0.7167	NPC299730
Intermediate Similarity	0.7167	NPC45097
Intermediate Similarity	0.7143	NPC477780
Intermediate Similarity	0.7143	NPC477781
Intermediate Similarity	0.7143	NPC123357
Intermediate Similarity	0.7143	NPC478101
Intermediate Similarity	0.7121	NPC84038
Intermediate Similarity	0.7121	NPC257618
Intermediate Similarity	0.7097	NPC329698
Intermediate Similarity	0.7097	NPC226066
Intermediate Similarity	0.7077	NPC88877
Intermediate Similarity	0.7077	NPC476591
Intermediate Similarity	0.7069	NPC252860
Intermediate Similarity	0.7059	NPC270796
Intermediate Similarity	0.7037	NPC91765
Intermediate Similarity	0.7037	NPC267110
Intermediate Similarity	0.7037	NPC163345
Intermediate Similarity	0.7037	NPC207815
Intermediate Similarity	0.7031	NPC472266
Intermediate Similarity	0.7031	NPC478097
Intermediate Similarity	0.7031	NPC478100
Intermediate Similarity	0.7015	NPC474705
Intermediate Similarity	0.7	NPC474267
Intermediate Similarity	0.7	NPC222852
Remote Similarity	0.6984	NPC478099
Remote Similarity	0.6984	NPC182794
Remote Similarity	0.6984	NPC470688
Remote Similarity	0.6984	NPC131174
Remote Similarity	0.6984	NPC478098
Remote Similarity	0.6984	NPC133904
Remote Similarity	0.697	NPC469660
Remote Similarity	0.6964	NPC216407
Remote Similarity	0.6949	NPC323597
Remote Similarity	0.6949	NPC323498
Remote Similarity	0.6949	NPC265551
Remote Similarity	0.6949	NPC212730
Remote Similarity	0.6949	NPC211752
Remote Similarity	0.6935	NPC2328
Remote Similarity	0.6935	NPC473737
Remote Similarity	0.6923	NPC276290
Remote Similarity	0.6923	NPC312547
Remote Similarity	0.6923	NPC6963
Remote Similarity	0.6923	NPC304079
Remote Similarity	0.6912	NPC140287
Remote Similarity	0.6912	NPC474758
Remote Similarity	0.6885	NPC26223
Remote Similarity	0.6885	NPC309408
Remote Similarity	0.6885	NPC471278
Remote Similarity	0.6875	NPC284447
Remote Similarity	0.6866	NPC186531
Remote Similarity	0.6866	NPC163003
Remote Similarity	0.6852	NPC91495
Remote Similarity	0.6842	NPC39633
Remote Similarity	0.6842	NPC309606
Remote Similarity	0.6842	NPC139545
Remote Similarity	0.6842	NPC71761
Remote Similarity	0.6818	NPC101622
Remote Similarity	0.6818	NPC269841
Remote Similarity	0.6812	NPC469414
Remote Similarity	0.6812	NPC329826
Remote Similarity	0.6812	NPC228978
Remote Similarity	0.6792	NPC172042
Remote Similarity	0.6792	NPC140501
Remote Similarity	0.6792	NPC117572
Remote Similarity	0.678	NPC245002
Remote Similarity	0.678	NPC327388
Remote Similarity	0.678	NPC221763
Remote Similarity	0.6774	NPC26810
Remote Similarity	0.6769	NPC21998
Remote Similarity	0.6769	NPC225272
Remote Similarity	0.6765	NPC135703
Remote Similarity	0.6765	NPC287878
Remote Similarity	0.6735	NPC180840
Remote Similarity	0.6735	NPC226511
Remote Similarity	0.6731	NPC116934
Remote Similarity	0.6727	NPC223675
Remote Similarity	0.6724	NPC151761
Remote Similarity	0.6724	NPC159535
Remote Similarity	0.6721	NPC329249
Remote Similarity	0.6721	NPC159650
Remote Similarity	0.6721	NPC133600
Remote Similarity	0.6721	NPC322002
Remote Similarity	0.6721	NPC322186
Remote Similarity	0.6721	NPC22897
Remote Similarity	0.6719	NPC471556
Remote Similarity	0.6719	NPC471566
Remote Similarity	0.6719	NPC471565
Remote Similarity	0.6719	NPC220766
Remote Similarity	0.6716	NPC4299
Remote Similarity	0.6716	NPC473361
Remote Similarity	0.6716	NPC329904
Remote Similarity	0.6714	NPC27205
Remote Similarity	0.6667	NPC44542
Remote Similarity	0.6667	NPC310746
Remote Similarity	0.6667	NPC283502
Remote Similarity	0.6667	NPC268185
Remote Similarity	0.6667	NPC472445
Remote Similarity	0.6667	NPC294434
Remote Similarity	0.6667	NPC476355
Remote Similarity	0.6667	NPC191643
Remote Similarity	0.6667	NPC287705
Remote Similarity	0.6667	NPC117746
Remote Similarity	0.6667	NPC474823
Remote Similarity	0.6667	NPC15499
Remote Similarity	0.6667	NPC259599
Remote Similarity	0.6667	NPC474774
Remote Similarity	0.6667	NPC269823
Remote Similarity	0.662	NPC51809
Remote Similarity	0.662	NPC125365
Remote Similarity	0.662	NPC49302
Remote Similarity	0.662	NPC474818
Remote Similarity	0.662	NPC97516
Remote Similarity	0.662	NPC176329
Remote Similarity	0.6618	NPC477087
Remote Similarity	0.6618	NPC472254
Remote Similarity	0.6618	NPC477084
Remote Similarity	0.6618	NPC316185
Remote Similarity	0.6618	NPC129665
Remote Similarity	0.6618	NPC477086
Remote Similarity	0.6615	NPC191233
Remote Similarity	0.6615	NPC146811
Remote Similarity	0.6613	NPC81896
Remote Similarity	0.6613	NPC327112
Remote Similarity	0.6613	NPC321919
Remote Similarity	0.6613	NPC328311
Remote Similarity	0.6613	NPC143857
Remote Similarity	0.6613	NPC229252
Remote Similarity	0.661	NPC228473
Remote Similarity	0.661	NPC49028
Remote Similarity	0.6607	NPC275316
Remote Similarity	0.6607	NPC59051
Remote Similarity	0.6607	NPC225974
Remote Similarity	0.6571	NPC329852
Remote Similarity	0.6567	NPC265574
Remote Similarity	0.6567	NPC151481
Remote Similarity	0.6567	NPC475004
Remote Similarity	0.6562	NPC308457

Drug Structure

NPD6927 OpenBabel08211710072D 29 28 0 0 0 0 0 0 0 0999 V2000 -6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 22 2 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 26 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 18 25 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 29 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	400.33
ALogP	7.0199
MLogP	4.21
XLogP	8.519
HDA	2
HBD	0
Rotatable Bonds	22
TPSA	26.3
RO5 Violation	2