NPASS drugs

Drug Information

Drug ID:	NPD5700
Drug Name:
Molecular Formula:	C23H31FO
Canonical SMILES:	CCCc1c(cc(c(c1c1ccc(cc1)F)C(O)C)C(C)C)C(C)C
Standard InCHI:	InChI=1S/C23H31FO/c1-7-8-19-20(14(2)3)13-21(15(4)5)22(16(6)25)23(19)17-9-11-18(24)12-10-17/h9-16,25H,7-8H2,1-6H3
Standard InCHIKey:	VDTWKXAPIQBOMO-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5700

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	173
0.1-0.2	982
0.2-0.3	1643
0.3-0.4	6153
0.4-0.5	10458
0.5-0.6	8797
0.6-0.7	2304
0.7-0.8	342
0.8-0.85	28
0.85-0.9	9
0.9-0.95	1
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	0.9053	NPC128645
High Similarity	0.8824	NPC243601
High Similarity	0.8812	NPC19856
High Similarity	0.8737	NPC199567
High Similarity	0.8654	NPC472979
High Similarity	0.8654	NPC27252
High Similarity	0.8654	NPC472980
High Similarity	0.8571	NPC64642
High Similarity	0.8571	NPC472982
High Similarity	0.8571	NPC149455
Intermediate Similarity	0.8462	NPC471133
Intermediate Similarity	0.8431	NPC469481
Intermediate Similarity	0.8421	NPC93843
Intermediate Similarity	0.8351	NPC1793
Intermediate Similarity	0.8333	NPC471188
Intermediate Similarity	0.8283	NPC314690
Intermediate Similarity	0.8241	NPC133308
Intermediate Similarity	0.8218	NPC21959
Intermediate Similarity	0.8211	NPC304538
Intermediate Similarity	0.819	NPC315794
Intermediate Similarity	0.8182	NPC220596
Intermediate Similarity	0.8165	NPC111108
Intermediate Similarity	0.8137	NPC324602
Intermediate Similarity	0.8125	NPC474354
Intermediate Similarity	0.8105	NPC172984
Intermediate Similarity	0.8077	NPC289117
Intermediate Similarity	0.8073	NPC132720
Intermediate Similarity	0.8041	NPC474211
Intermediate Similarity	0.8021	NPC168855
Intermediate Similarity	0.8019	NPC56168
Intermediate Similarity	0.8019	NPC238696
Intermediate Similarity	0.8	NPC79917
Intermediate Similarity	0.8	NPC329319
Intermediate Similarity	0.8	NPC99394
Intermediate Similarity	0.8	NPC283012
Intermediate Similarity	0.8	NPC87299
Intermediate Similarity	0.8	NPC475199
Intermediate Similarity	0.8	NPC103326
Intermediate Similarity	0.7982	NPC58865
Intermediate Similarity	0.7965	NPC472862
Intermediate Similarity	0.7965	NPC469663
Intermediate Similarity	0.7965	NPC92
Intermediate Similarity	0.7944	NPC117115
Intermediate Similarity	0.7938	NPC99482
Intermediate Similarity	0.7895	NPC477136
Intermediate Similarity	0.7895	NPC117180
Intermediate Similarity	0.789	NPC262365
Intermediate Similarity	0.7857	NPC715
Intermediate Similarity	0.785	NPC472222
Intermediate Similarity	0.785	NPC472221
Intermediate Similarity	0.7807	NPC38893
Intermediate Similarity	0.7807	NPC477137
Intermediate Similarity	0.7807	NPC219112
Intermediate Similarity	0.7807	NPC212891
Intermediate Similarity	0.7807	NPC308311
Intermediate Similarity	0.7798	NPC151477
Intermediate Similarity	0.7789	NPC164449
Intermediate Similarity	0.7789	NPC184030
Intermediate Similarity	0.7788	NPC195922
Intermediate Similarity	0.7778	NPC471186
Intermediate Similarity	0.7768	NPC46940
Intermediate Similarity	0.7768	NPC228425
Intermediate Similarity	0.7759	NPC151197
Intermediate Similarity	0.7748	NPC44732
Intermediate Similarity	0.7748	NPC475002
Intermediate Similarity	0.7748	NPC95126
Intermediate Similarity	0.7736	NPC294741
Intermediate Similarity	0.7727	NPC11554
Intermediate Similarity	0.7719	NPC35797
Intermediate Similarity	0.7719	NPC192948
Intermediate Similarity	0.7719	NPC147179
Intermediate Similarity	0.7708	NPC133050
Intermediate Similarity	0.7692	NPC133389
Intermediate Similarity	0.7692	NPC234337
Intermediate Similarity	0.7692	NPC183339
Intermediate Similarity	0.7685	NPC323810
Intermediate Similarity	0.7679	NPC66208
Intermediate Similarity	0.7679	NPC95716
Intermediate Similarity	0.7679	NPC308689
Intermediate Similarity	0.7679	NPC151537
Intermediate Similarity	0.7672	NPC471671
Intermediate Similarity	0.7664	NPC51015
Intermediate Similarity	0.7653	NPC95429
Intermediate Similarity	0.7652	NPC308828
Intermediate Similarity	0.7652	NPC105141
Intermediate Similarity	0.7652	NPC242764
Intermediate Similarity	0.7647	NPC71094
Intermediate Similarity	0.7642	NPC51333
Intermediate Similarity	0.7642	NPC78119
Intermediate Similarity	0.7642	NPC216468
Intermediate Similarity	0.7642	NPC132078
Intermediate Similarity	0.7632	NPC12656
Intermediate Similarity	0.7632	NPC268160
Intermediate Similarity	0.7629	NPC73637
Intermediate Similarity	0.7629	NPC121478
Intermediate Similarity	0.7615	NPC138942
Intermediate Similarity	0.7611	NPC250323
Intermediate Similarity	0.7611	NPC302371
Intermediate Similarity	0.7607	NPC469644
Intermediate Similarity	0.7593	NPC168829
Intermediate Similarity	0.7589	NPC296683
Intermediate Similarity	0.7586	NPC304510
Intermediate Similarity	0.7586	NPC172219
Intermediate Similarity	0.7579	NPC224544
Intermediate Similarity	0.757	NPC245927
Intermediate Similarity	0.757	NPC213730
Intermediate Similarity	0.7563	NPC293831
Intermediate Similarity	0.7563	NPC369
Intermediate Similarity	0.7545	NPC142326
Intermediate Similarity	0.7545	NPC271274
Intermediate Similarity	0.7545	NPC21594
Intermediate Similarity	0.7545	NPC94751
Intermediate Similarity	0.7544	NPC169616
Intermediate Similarity	0.7544	NPC196673
Intermediate Similarity	0.7526	NPC242628
Intermediate Similarity	0.7523	NPC288411
Intermediate Similarity	0.7523	NPC475225
Intermediate Similarity	0.7522	NPC471189
Intermediate Similarity	0.7522	NPC260323
Intermediate Similarity	0.7522	NPC176279
Intermediate Similarity	0.7521	NPC469609
Intermediate Similarity	0.7521	NPC48342
Intermediate Similarity	0.7521	NPC164649
Intermediate Similarity	0.7521	NPC154030
Intermediate Similarity	0.75	NPC247858
Intermediate Similarity	0.75	NPC40258
Intermediate Similarity	0.75	NPC182333
Intermediate Similarity	0.75	NPC273336
Intermediate Similarity	0.75	NPC314187
Intermediate Similarity	0.75	NPC257540
Intermediate Similarity	0.75	NPC474387
Intermediate Similarity	0.75	NPC474358
Intermediate Similarity	0.75	NPC91461
Intermediate Similarity	0.75	NPC137496
Intermediate Similarity	0.75	NPC154511
Intermediate Similarity	0.75	NPC7686
Intermediate Similarity	0.7479	NPC472981
Intermediate Similarity	0.7478	NPC473137
Intermediate Similarity	0.7478	NPC221275
Intermediate Similarity	0.7474	NPC66655
Intermediate Similarity	0.7455	NPC233396
Intermediate Similarity	0.7455	NPC154899
Intermediate Similarity	0.7453	NPC292730
Intermediate Similarity	0.7453	NPC216520
Intermediate Similarity	0.7453	NPC82664
Intermediate Similarity	0.7453	NPC473388
Intermediate Similarity	0.7453	NPC132271
Intermediate Similarity	0.7438	NPC77691
Intermediate Similarity	0.7436	NPC45794
Intermediate Similarity	0.7434	NPC13482
Intermediate Similarity	0.7434	NPC474057
Intermediate Similarity	0.7434	NPC141782
Intermediate Similarity	0.7431	NPC471228
Intermediate Similarity	0.7431	NPC235762
Intermediate Similarity	0.7429	NPC76938
Intermediate Similarity	0.7414	NPC469719
Intermediate Similarity	0.7411	NPC318327
Intermediate Similarity	0.7395	NPC103916
Intermediate Similarity	0.7391	NPC321589
Intermediate Similarity	0.7391	NPC322239
Intermediate Similarity	0.7387	NPC135464
Intermediate Similarity	0.7387	NPC92623
Intermediate Similarity	0.7383	NPC225464
Intermediate Similarity	0.7383	NPC156313
Intermediate Similarity	0.7383	NPC32674
Intermediate Similarity	0.7383	NPC6597
Intermediate Similarity	0.7383	NPC474073
Intermediate Similarity	0.7383	NPC77492
Intermediate Similarity	0.7383	NPC79241
Intermediate Similarity	0.7373	NPC254233
Intermediate Similarity	0.7368	NPC322753
Intermediate Similarity	0.7358	NPC26244
Intermediate Similarity	0.7358	NPC32714
Intermediate Similarity	0.7355	NPC152946
Intermediate Similarity	0.7345	NPC273837
Intermediate Similarity	0.7339	NPC154905
Intermediate Similarity	0.7339	NPC60373
Intermediate Similarity	0.7333	NPC328504
Intermediate Similarity	0.7333	NPC271440
Intermediate Similarity	0.7328	NPC249270
Intermediate Similarity	0.7328	NPC186933
Intermediate Similarity	0.7321	NPC66834
Intermediate Similarity	0.732	NPC469894
Intermediate Similarity	0.7317	NPC4286
Intermediate Similarity	0.7317	NPC76119
Intermediate Similarity	0.7315	NPC128723
Intermediate Similarity	0.7315	NPC92730
Intermediate Similarity	0.7311	NPC238582
Intermediate Similarity	0.7304	NPC228988
Intermediate Similarity	0.7304	NPC471179
Intermediate Similarity	0.729	NPC312132
Intermediate Similarity	0.729	NPC259512
Intermediate Similarity	0.729	NPC289201
Intermediate Similarity	0.7288	NPC299180
Intermediate Similarity	0.7273	NPC142198
Intermediate Similarity	0.7273	NPC77569
Intermediate Similarity	0.7265	NPC474486
Intermediate Similarity	0.7265	NPC84999
Intermediate Similarity	0.7265	NPC246760
Intermediate Similarity	0.7264	NPC289769

Drug Structure

NPD5700 OpenBabel08211708292D 26 27 0 0 1 0 0 0 0 0999 V2000 -0.0000 3.0000 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 3.4641 -0.0000 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 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 -1.7321 -0.0000 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 -2.5981 0.5000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 3 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 -2.5981 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 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003686
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311277
ChEBI
CAS Number

Drug Properties

Molecular Weight	342.24
ALogP	0.9918
MLogP	3.77
XLogP	9.264
HDA	1
HBD	1
Rotatable Bonds	14
TPSA	20.23
RO5 Violation	1