NPASS drugs

Drug Information

Drug ID:	NPD5900
Drug Name:
Molecular Formula:	C24H26FNO4
Canonical SMILES:	CCn1c(=O)ccc2c1ccc(c2)COc1cc(F)cc(c1)C1(OC)CCOCC1
Standard InCHI:	InChI=1S/C24H26FNO4/c1-3-26-22-6-4-17(12-18(22)5-7-23(26)27)16-30-21-14-19(13-20(25)15-21)24(28-2)8-10-29-11-9-24/h4-7,12-15H,3,8-11,16H2,1-2H3
Standard InCHIKey:	ZROVOGSXAWNIQB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5900

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	260
0.1-0.2	1281
0.2-0.3	5167
0.3-0.4	7318
0.4-0.5	5194
0.5-0.6	10322
0.6-0.7	1291
0.7-0.8	57
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	0.7989	NPC471604
Intermediate Similarity	0.7742	NPC471825
Intermediate Similarity	0.7611	NPC285941
Intermediate Similarity	0.7529	NPC301163
Intermediate Similarity	0.7486	NPC93653
Intermediate Similarity	0.7486	NPC190461
Intermediate Similarity	0.7419	NPC262725
Intermediate Similarity	0.7418	NPC127082
Intermediate Similarity	0.7385	NPC207971
Intermediate Similarity	0.7381	NPC308197
Intermediate Similarity	0.7368	NPC242000
Intermediate Similarity	0.736	NPC308943
Intermediate Similarity	0.7348	NPC307640
Intermediate Similarity	0.7347	NPC268077
Intermediate Similarity	0.7346	NPC231382
Intermediate Similarity	0.7326	NPC276674
Intermediate Similarity	0.7326	NPC33902
Intermediate Similarity	0.732	NPC138830
Intermediate Similarity	0.7312	NPC250476
Intermediate Similarity	0.7306	NPC71124
Intermediate Similarity	0.7306	NPC234933
Intermediate Similarity	0.7297	NPC116096
Intermediate Similarity	0.7273	NPC249405
Intermediate Similarity	0.7268	NPC5374
Intermediate Similarity	0.7263	NPC24954
Intermediate Similarity	0.7263	NPC299582
Intermediate Similarity	0.7249	NPC320088
Intermediate Similarity	0.7243	NPC287588
Intermediate Similarity	0.7231	NPC127178
Intermediate Similarity	0.7219	NPC470925
Intermediate Similarity	0.7211	NPC312531
Intermediate Similarity	0.7196	NPC21425
Intermediate Similarity	0.7188	NPC302001
Intermediate Similarity	0.7188	NPC254957
Intermediate Similarity	0.7151	NPC85613
Intermediate Similarity	0.7143	NPC67904
Intermediate Similarity	0.7135	NPC473004
Intermediate Similarity	0.7128	NPC179704
Intermediate Similarity	0.7128	NPC100863
Intermediate Similarity	0.712	NPC45389
Intermediate Similarity	0.712	NPC473569
Intermediate Similarity	0.7108	NPC55470
Intermediate Similarity	0.7095	NPC320064
Intermediate Similarity	0.7083	NPC1820
Intermediate Similarity	0.7079	NPC25961
Intermediate Similarity	0.7072	NPC70172
Intermediate Similarity	0.7071	NPC15987
Intermediate Similarity	0.7065	NPC100573
Intermediate Similarity	0.7065	NPC207873
Intermediate Similarity	0.7062	NPC476580
Intermediate Similarity	0.7059	NPC5167
Intermediate Similarity	0.7035	NPC41216
Intermediate Similarity	0.7031	NPC474904
Intermediate Similarity	0.7015	NPC222561
Intermediate Similarity	0.701	NPC78284
Intermediate Similarity	0.7005	NPC241263
Intermediate Similarity	0.7005	NPC287152
Remote Similarity	0.6995	NPC33507
Remote Similarity	0.6995	NPC22476
Remote Similarity	0.699	NPC472191
Remote Similarity	0.6984	NPC220961
Remote Similarity	0.698	NPC330683
Remote Similarity	0.698	NPC329567
Remote Similarity	0.6976	NPC30749
Remote Similarity	0.6973	NPC241055
Remote Similarity	0.6968	NPC70092
Remote Similarity	0.6954	NPC112937
Remote Similarity	0.6952	NPC148124
Remote Similarity	0.6946	NPC475133
Remote Similarity	0.6944	NPC57512
Remote Similarity	0.6939	NPC162653
Remote Similarity	0.6931	NPC478075
Remote Similarity	0.6931	NPC198160
Remote Similarity	0.6927	NPC159815
Remote Similarity	0.6927	NPC305542
Remote Similarity	0.6927	NPC116178
Remote Similarity	0.6919	NPC213206
Remote Similarity	0.6919	NPC328750
Remote Similarity	0.6919	NPC474915
Remote Similarity	0.6919	NPC188163
Remote Similarity	0.6911	NPC473007
Remote Similarity	0.691	NPC476579
Remote Similarity	0.691	NPC81733
Remote Similarity	0.691	NPC326316
Remote Similarity	0.6906	NPC476572
Remote Similarity	0.6905	NPC99724
Remote Similarity	0.6904	NPC161804
Remote Similarity	0.6901	NPC248903
Remote Similarity	0.6898	NPC168153
Remote Similarity	0.6893	NPC321166
Remote Similarity	0.6893	NPC217903
Remote Similarity	0.6891	NPC477186
Remote Similarity	0.6888	NPC198401
Remote Similarity	0.6888	NPC230313
Remote Similarity	0.6887	NPC473449
Remote Similarity	0.6881	NPC477161
Remote Similarity	0.6869	NPC193906
Remote Similarity	0.6869	NPC23080
Remote Similarity	0.6869	NPC17677
Remote Similarity	0.6867	NPC283079
Remote Similarity	0.686	NPC314682
Remote Similarity	0.6856	NPC474059
Remote Similarity	0.6856	NPC473008
Remote Similarity	0.6854	NPC26928
Remote Similarity	0.6842	NPC288305
Remote Similarity	0.6839	NPC128019
Remote Similarity	0.6839	NPC476567
Remote Similarity	0.6839	NPC136860
Remote Similarity	0.6833	NPC10730
Remote Similarity	0.6833	NPC10875
Remote Similarity	0.6832	NPC301292
Remote Similarity	0.6832	NPC470484
Remote Similarity	0.6832	NPC475147
Remote Similarity	0.6832	NPC313112
Remote Similarity	0.6828	NPC471648
Remote Similarity	0.6823	NPC49184
Remote Similarity	0.6823	NPC313886
Remote Similarity	0.6822	NPC13249
Remote Similarity	0.6816	NPC8337
Remote Similarity	0.6816	NPC85747
Remote Similarity	0.6816	NPC52801
Remote Similarity	0.6814	NPC82548
Remote Similarity	0.6814	NPC90185
Remote Similarity	0.6811	NPC231198
Remote Similarity	0.6805	NPC266425
Remote Similarity	0.6802	NPC243626
Remote Similarity	0.6796	NPC325871
Remote Similarity	0.6796	NPC93593
Remote Similarity	0.6796	NPC123323
Remote Similarity	0.6796	NPC99659
Remote Similarity	0.6794	NPC126556
Remote Similarity	0.6791	NPC73280
Remote Similarity	0.6789	NPC283810
Remote Similarity	0.6789	NPC241704
Remote Similarity	0.6788	NPC116007
Remote Similarity	0.6786	NPC79213
Remote Similarity	0.678	NPC106295
Remote Similarity	0.678	NPC16107
Remote Similarity	0.678	NPC476144
Remote Similarity	0.678	NPC210437
Remote Similarity	0.678	NPC51957
Remote Similarity	0.6779	NPC176113
Remote Similarity	0.6779	NPC298449
Remote Similarity	0.6776	NPC230942
Remote Similarity	0.6776	NPC315498
Remote Similarity	0.6769	NPC237579
Remote Similarity	0.6769	NPC174629
Remote Similarity	0.6769	NPC5630
Remote Similarity	0.6766	NPC232600
Remote Similarity	0.6763	NPC127996
Remote Similarity	0.6763	NPC10732
Remote Similarity	0.6758	NPC247639
Remote Similarity	0.6758	NPC25084
Remote Similarity	0.6757	NPC476569
Remote Similarity	0.675	NPC212163
Remote Similarity	0.6749	NPC87714
Remote Similarity	0.6747	NPC218323
Remote Similarity	0.6742	NPC144691
Remote Similarity	0.6742	NPC7467
Remote Similarity	0.674	NPC315257
Remote Similarity	0.6736	NPC322621
Remote Similarity	0.6735	NPC470483
Remote Similarity	0.6735	NPC28510
Remote Similarity	0.6733	NPC473005
Remote Similarity	0.6733	NPC288759
Remote Similarity	0.6733	NPC295898
Remote Similarity	0.6731	NPC473006
Remote Similarity	0.673	NPC288110
Remote Similarity	0.6725	NPC11147
Remote Similarity	0.6722	NPC476568
Remote Similarity	0.672	NPC168409
Remote Similarity	0.6719	NPC32154
Remote Similarity	0.6704	NPC219162
Remote Similarity	0.6704	NPC92541
Remote Similarity	0.6703	NPC79402
Remote Similarity	0.6703	NPC80759
Remote Similarity	0.6702	NPC222524
Remote Similarity	0.67	NPC162484
Remote Similarity	0.67	NPC72211
Remote Similarity	0.6698	NPC10653
Remote Similarity	0.6698	NPC128115
Remote Similarity	0.6698	NPC318525
Remote Similarity	0.6685	NPC221864
Remote Similarity	0.6685	NPC118804
Remote Similarity	0.6683	NPC295676
Remote Similarity	0.6683	NPC471489
Remote Similarity	0.6683	NPC212123
Remote Similarity	0.6682	NPC77777
Remote Similarity	0.6667	NPC234772
Remote Similarity	0.6667	NPC203972
Remote Similarity	0.6667	NPC66083
Remote Similarity	0.6667	NPC185838
Remote Similarity	0.6667	NPC1229
Remote Similarity	0.6667	NPC29647
Remote Similarity	0.6667	NPC126519
Remote Similarity	0.6667	NPC170503
Remote Similarity	0.6667	NPC329830
Remote Similarity	0.6667	NPC203784
Remote Similarity	0.6667	NPC470485
Remote Similarity	0.6667	NPC471652

Drug Structure

NPD5900 OpenBabel08211708292D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5115 1.7261 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 1.7321 2.0000 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 0.8660 1.5000 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 8.7602 1.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0190 0.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3459 -0.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 6.0622 1.5000 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 3.4641 2.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 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 8.5876 2.1088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3119 -0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 29 1 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 18 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001541
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132998
ChEBI
CAS Number

Drug Properties

Molecular Weight	411.18
ALogP	-0.6274
MLogP	3.44
XLogP	4.165
HDA	4
HBD	0
Rotatable Bonds	9
TPSA	48
RO5 Violation	0