NPASS drugs

Drug Information

Drug ID:	NPD4196
Drug Name:
Molecular Formula:	C20H28O2
Canonical SMILES:	C#CCCCC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Standard InCHI:	InChI=1S/C20H28O2/c1-8-9-10-11-17(21)14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h1,12-13,22H,9-11H2,2-7H3
Standard InCHIKey:	ZHXUEUKVDMWSKV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4196

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	190
0.1-0.2	1162
0.2-0.3	2167
0.3-0.4	6175
0.4-0.5	7974
0.5-0.6	5758
0.6-0.7	5821
0.7-0.8	1537
0.8-0.85	89
0.85-0.9	15
0.9-0.95	2
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	0.913	NPC174087
High Similarity	0.9115	NPC242136
High Similarity	0.8879	NPC83718
High Similarity	0.8761	NPC95172
High Similarity	0.8729	NPC474890
High Similarity	0.8729	NPC161943
High Similarity	0.8729	NPC273282
High Similarity	0.8699	NPC254492
High Similarity	0.8655	NPC473767
High Similarity	0.8629	NPC176130
High Similarity	0.8629	NPC78364
High Similarity	0.8629	NPC84672
High Similarity	0.8629	NPC69424
High Similarity	0.8629	NPC72667
High Similarity	0.8607	NPC174991
High Similarity	0.8584	NPC226699
High Similarity	0.8525	NPC282577
Intermediate Similarity	0.8496	NPC6984
Intermediate Similarity	0.8492	NPC171460
Intermediate Similarity	0.8475	NPC322197
Intermediate Similarity	0.8448	NPC268388
Intermediate Similarity	0.8443	NPC303737
Intermediate Similarity	0.8425	NPC108129
Intermediate Similarity	0.8421	NPC228737
Intermediate Similarity	0.8413	NPC193203
Intermediate Similarity	0.8413	NPC3009
Intermediate Similarity	0.8413	NPC229894
Intermediate Similarity	0.8387	NPC199273
Intermediate Similarity	0.8374	NPC309765
Intermediate Similarity	0.8374	NPC475192
Intermediate Similarity	0.8374	NPC91105
Intermediate Similarity	0.8362	NPC116842
Intermediate Similarity	0.8361	NPC216216
Intermediate Similarity	0.8361	NPC190971
Intermediate Similarity	0.8359	NPC471851
Intermediate Similarity	0.8348	NPC470039
Intermediate Similarity	0.8346	NPC303910
Intermediate Similarity	0.8346	NPC276238
Intermediate Similarity	0.8346	NPC117899
Intermediate Similarity	0.832	NPC123506
Intermediate Similarity	0.8306	NPC472029
Intermediate Similarity	0.8306	NPC65761
Intermediate Similarity	0.8293	NPC295034
Intermediate Similarity	0.8293	NPC215392
Intermediate Similarity	0.8268	NPC96024
Intermediate Similarity	0.8254	NPC473751
Intermediate Similarity	0.8254	NPC62952
Intermediate Similarity	0.8231	NPC78307
Intermediate Similarity	0.8231	NPC138472
Intermediate Similarity	0.8231	NPC111845
Intermediate Similarity	0.8231	NPC477139
Intermediate Similarity	0.8226	NPC67300
Intermediate Similarity	0.822	NPC231717
Intermediate Similarity	0.8217	NPC18798
Intermediate Similarity	0.8211	NPC149246
Intermediate Similarity	0.819	NPC17525
Intermediate Similarity	0.819	NPC224584
Intermediate Similarity	0.8189	NPC98254
Intermediate Similarity	0.8189	NPC105157
Intermediate Similarity	0.8189	NPC162612
Intermediate Similarity	0.8189	NPC72158
Intermediate Similarity	0.8189	NPC30501
Intermediate Similarity	0.8189	NPC23126
Intermediate Similarity	0.8189	NPC266689
Intermediate Similarity	0.8189	NPC103356
Intermediate Similarity	0.8189	NPC169250
Intermediate Similarity	0.8189	NPC100067
Intermediate Similarity	0.8189	NPC190043
Intermediate Similarity	0.8175	NPC475733
Intermediate Similarity	0.8168	NPC202225
Intermediate Similarity	0.8151	NPC11824
Intermediate Similarity	0.8145	NPC154696
Intermediate Similarity	0.8142	NPC472585
Intermediate Similarity	0.8136	NPC114682
Intermediate Similarity	0.8136	NPC212718
Intermediate Similarity	0.8125	NPC21305
Intermediate Similarity	0.8125	NPC473017
Intermediate Similarity	0.8125	NPC221777
Intermediate Similarity	0.8115	NPC249435
Intermediate Similarity	0.811	NPC328983
Intermediate Similarity	0.811	NPC15837
Intermediate Similarity	0.811	NPC267846
Intermediate Similarity	0.8106	NPC477596
Intermediate Similarity	0.8103	NPC141523
Intermediate Similarity	0.8099	NPC477453
Intermediate Similarity	0.8095	NPC184219
Intermediate Similarity	0.8087	NPC243677
Intermediate Similarity	0.8067	NPC286222
Intermediate Similarity	0.8062	NPC474998
Intermediate Similarity	0.8051	NPC222905
Intermediate Similarity	0.8049	NPC161617
Intermediate Similarity	0.8047	NPC19432
Intermediate Similarity	0.8047	NPC316625
Intermediate Similarity	0.8047	NPC329205
Intermediate Similarity	0.8047	NPC116513
Intermediate Similarity	0.8031	NPC477454
Intermediate Similarity	0.803	NPC477594
Intermediate Similarity	0.803	NPC475088
Intermediate Similarity	0.8018	NPC144682
Intermediate Similarity	0.8017	NPC95178
Intermediate Similarity	0.8017	NPC29989
Intermediate Similarity	0.8017	NPC69332
Intermediate Similarity	0.8016	NPC273683
Intermediate Similarity	0.8	NPC211421
Intermediate Similarity	0.8	NPC245395
Intermediate Similarity	0.8	NPC226275
Intermediate Similarity	0.7985	NPC36868
Intermediate Similarity	0.7985	NPC475957
Intermediate Similarity	0.7984	NPC294037
Intermediate Similarity	0.7984	NPC159525
Intermediate Similarity	0.797	NPC153088
Intermediate Similarity	0.7969	NPC473691
Intermediate Similarity	0.7967	NPC184527
Intermediate Similarity	0.7967	NPC40649
Intermediate Similarity	0.7967	NPC209486
Intermediate Similarity	0.7966	NPC88141
Intermediate Similarity	0.7965	NPC280869
Intermediate Similarity	0.7949	NPC34715
Intermediate Similarity	0.7939	NPC475042
Intermediate Similarity	0.7937	NPC139171
Intermediate Similarity	0.7937	NPC66252
Intermediate Similarity	0.7937	NPC176208
Intermediate Similarity	0.7931	NPC303141
Intermediate Similarity	0.7926	NPC230811
Intermediate Similarity	0.7926	NPC23870
Intermediate Similarity	0.7923	NPC476119
Intermediate Similarity	0.792	NPC259703
Intermediate Similarity	0.792	NPC32322
Intermediate Similarity	0.792	NPC146642
Intermediate Similarity	0.7907	NPC121104
Intermediate Similarity	0.7903	NPC158222
Intermediate Similarity	0.7895	NPC282780
Intermediate Similarity	0.7895	NPC166480
Intermediate Similarity	0.7895	NPC225506
Intermediate Similarity	0.7891	NPC137750
Intermediate Similarity	0.7886	NPC150919
Intermediate Similarity	0.7886	NPC269414
Intermediate Similarity	0.7886	NPC121259
Intermediate Similarity	0.7881	NPC279887
Intermediate Similarity	0.7881	NPC68260
Intermediate Similarity	0.7876	NPC260000
Intermediate Similarity	0.7874	NPC275145
Intermediate Similarity	0.7869	NPC161304
Intermediate Similarity	0.7863	NPC70843
Intermediate Similarity	0.7857	NPC120545
Intermediate Similarity	0.7857	NPC156139
Intermediate Similarity	0.7852	NPC53001
Intermediate Similarity	0.7852	NPC477592
Intermediate Similarity	0.7846	NPC473744
Intermediate Similarity	0.7845	NPC261573
Intermediate Similarity	0.7845	NPC120693
Intermediate Similarity	0.7845	NPC8931
Intermediate Similarity	0.7829	NPC110211
Intermediate Similarity	0.7829	NPC71610
Intermediate Similarity	0.7829	NPC204579
Intermediate Similarity	0.782	NPC213485
Intermediate Similarity	0.782	NPC139074
Intermediate Similarity	0.782	NPC114183
Intermediate Similarity	0.782	NPC40524
Intermediate Similarity	0.7815	NPC26013
Intermediate Similarity	0.7815	NPC282855
Intermediate Similarity	0.7812	NPC12818
Intermediate Similarity	0.781	NPC471853
Intermediate Similarity	0.7807	NPC252821
Intermediate Similarity	0.7807	NPC122005
Intermediate Similarity	0.7803	NPC275504
Intermediate Similarity	0.7803	NPC17083
Intermediate Similarity	0.7797	NPC29883
Intermediate Similarity	0.7795	NPC307174
Intermediate Similarity	0.7795	NPC133909
Intermediate Similarity	0.7795	NPC32032
Intermediate Similarity	0.7795	NPC91478
Intermediate Similarity	0.7794	NPC87723
Intermediate Similarity	0.7794	NPC473622
Intermediate Similarity	0.7794	NPC477593
Intermediate Similarity	0.7786	NPC92624
Intermediate Similarity	0.7778	NPC471670
Intermediate Similarity	0.7778	NPC229649
Intermediate Similarity	0.7778	NPC474311
Intermediate Similarity	0.7778	NPC219913
Intermediate Similarity	0.7778	NPC164852
Intermediate Similarity	0.7778	NPC219286
Intermediate Similarity	0.7778	NPC297186
Intermediate Similarity	0.7778	NPC241001
Intermediate Similarity	0.7778	NPC472981
Intermediate Similarity	0.7778	NPC99557
Intermediate Similarity	0.7768	NPC289769
Intermediate Similarity	0.7761	NPC270899
Intermediate Similarity	0.7761	NPC50924
Intermediate Similarity	0.7761	NPC12070
Intermediate Similarity	0.7761	NPC27643
Intermediate Similarity	0.7759	NPC470202
Intermediate Similarity	0.7754	NPC11056
Intermediate Similarity	0.775	NPC208229
Intermediate Similarity	0.7744	NPC302844
Intermediate Similarity	0.7744	NPC175738
Intermediate Similarity	0.7742	NPC160199
Intermediate Similarity	0.7734	NPC471187
Intermediate Similarity	0.7731	NPC317305
Intermediate Similarity	0.7727	NPC253488

Drug Structure

NPD4196 OpenBabel08211704332D 23 23 0 0 0 0 0 0 0 0999 V2000 -3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.6340 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 -1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 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 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 -2.5981 -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 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 -1.0000 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 -0.8660 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 0.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 3 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003775
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60542
ChEBI
CAS Number

Drug Properties

Molecular Weight	300.21
ALogP	2.9624
MLogP	3.44
XLogP	5.75
HDA	1
HBD	1
Rotatable Bonds	13
TPSA	37.3
RO5 Violation	1