NPASS drugs

Drug Information

Drug ID:	NPD3600
Drug Name:
Molecular Formula:	C19H25O5P
Canonical SMILES:	Cc1cc(OCP(=O)(O)O)cc(c1Cc1ccc(c(c1)C(C)C)O)C
Standard InCHI:	InChI=1S/C19H25O5P/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)24-11-25(21,22)23/h5-9,12,20H,10-11H2,1-4H3,(H2,21,22,23)
Standard InCHIKey:	SVXLLCKJKRYATC-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3600

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	236
0.1-0.2	1285
0.2-0.3	2340
0.3-0.4	8121
0.4-0.5	5361
0.5-0.6	3805
0.6-0.7	7227
0.7-0.8	2347
0.8-0.85	159
0.85-0.9	9
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
High Similarity	0.8926	NPC129176
High Similarity	0.8889	NPC35344
High Similarity	0.8889	NPC141003
High Similarity	0.8689	NPC103916
High Similarity	0.8621	NPC201959
High Similarity	0.8621	NPC75440
High Similarity	0.8571	NPC105031
High Similarity	0.8548	NPC476633
High Similarity	0.8525	NPC63010
Intermediate Similarity	0.848	NPC30462
Intermediate Similarity	0.848	NPC152946
Intermediate Similarity	0.8468	NPC102639
Intermediate Similarity	0.8448	NPC113457
Intermediate Similarity	0.8443	NPC25648
Intermediate Similarity	0.8425	NPC4286
Intermediate Similarity	0.8425	NPC266705
Intermediate Similarity	0.8425	NPC113495
Intermediate Similarity	0.8425	NPC228771
Intermediate Similarity	0.8425	NPC9067
Intermediate Similarity	0.8425	NPC76119
Intermediate Similarity	0.8425	NPC29008
Intermediate Similarity	0.8403	NPC470723
Intermediate Similarity	0.84	NPC251259
Intermediate Similarity	0.8387	NPC165133
Intermediate Similarity	0.8387	NPC117780
Intermediate Similarity	0.8387	NPC56214
Intermediate Similarity	0.8387	NPC242885
Intermediate Similarity	0.8387	NPC227217
Intermediate Similarity	0.8387	NPC95614
Intermediate Similarity	0.8387	NPC232316
Intermediate Similarity	0.8385	NPC254000
Intermediate Similarity	0.8361	NPC312105
Intermediate Similarity	0.8359	NPC170485
Intermediate Similarity	0.8333	NPC150026
Intermediate Similarity	0.8321	NPC282508
Intermediate Similarity	0.8321	NPC15543
Intermediate Similarity	0.832	NPC100108
Intermediate Similarity	0.832	NPC131868
Intermediate Similarity	0.832	NPC277798
Intermediate Similarity	0.8308	NPC471518
Intermediate Similarity	0.8308	NPC471519
Intermediate Similarity	0.8306	NPC310338
Intermediate Similarity	0.8306	NPC281298
Intermediate Similarity	0.8295	NPC473221
Intermediate Similarity	0.8295	NPC21563
Intermediate Similarity	0.8279	NPC283169
Intermediate Similarity	0.8276	NPC474603
Intermediate Similarity	0.8276	NPC12987
Intermediate Similarity	0.8271	NPC473107
Intermediate Similarity	0.8254	NPC38996
Intermediate Similarity	0.8254	NPC160380
Intermediate Similarity	0.825	NPC95716
Intermediate Similarity	0.824	NPC135467
Intermediate Similarity	0.824	NPC260832
Intermediate Similarity	0.8235	NPC58865
Intermediate Similarity	0.8231	NPC307050
Intermediate Similarity	0.8231	NPC277458
Intermediate Similarity	0.8231	NPC215300
Intermediate Similarity	0.8226	NPC131118
Intermediate Similarity	0.8226	NPC474040
Intermediate Similarity	0.8226	NPC470626
Intermediate Similarity	0.822	NPC151477
Intermediate Similarity	0.8217	NPC82299
Intermediate Similarity	0.8217	NPC470724
Intermediate Similarity	0.8203	NPC138248
Intermediate Similarity	0.8203	NPC61685
Intermediate Similarity	0.8203	NPC228503
Intermediate Similarity	0.8189	NPC85488
Intermediate Similarity	0.8182	NPC46940
Intermediate Similarity	0.8182	NPC473309
Intermediate Similarity	0.8182	NPC98372
Intermediate Similarity	0.8167	NPC13482
Intermediate Similarity	0.816	NPC151197
Intermediate Similarity	0.8154	NPC53781
Intermediate Similarity	0.8151	NPC11554
Intermediate Similarity	0.8145	NPC474933
Intermediate Similarity	0.8145	NPC69261
Intermediate Similarity	0.8145	NPC33270
Intermediate Similarity	0.8145	NPC293619
Intermediate Similarity	0.814	NPC81641
Intermediate Similarity	0.814	NPC105718
Intermediate Similarity	0.814	NPC28476
Intermediate Similarity	0.814	NPC470726
Intermediate Similarity	0.814	NPC278955
Intermediate Similarity	0.814	NPC133407
Intermediate Similarity	0.813	NPC808
Intermediate Similarity	0.8125	NPC261992
Intermediate Similarity	0.8125	NPC31344
Intermediate Similarity	0.8125	NPC317769
Intermediate Similarity	0.8125	NPC280704
Intermediate Similarity	0.812	NPC241224
Intermediate Similarity	0.812	NPC303144
Intermediate Similarity	0.812	NPC228843
Intermediate Similarity	0.8115	NPC165106
Intermediate Similarity	0.8115	NPC715
Intermediate Similarity	0.811	NPC48623
Intermediate Similarity	0.811	NPC168707
Intermediate Similarity	0.8106	NPC126836
Intermediate Similarity	0.8106	NPC470727
Intermediate Similarity	0.8106	NPC143483
Intermediate Similarity	0.8099	NPC151537
Intermediate Similarity	0.8099	NPC275627
Intermediate Similarity	0.8092	NPC38664
Intermediate Similarity	0.8092	NPC23012
Intermediate Similarity	0.8092	NPC38017
Intermediate Similarity	0.8092	NPC472968
Intermediate Similarity	0.8092	NPC53986
Intermediate Similarity	0.8092	NPC201069
Intermediate Similarity	0.8083	NPC474272
Intermediate Similarity	0.808	NPC190514
Intermediate Similarity	0.8074	NPC37410
Intermediate Similarity	0.8074	NPC313081
Intermediate Similarity	0.8074	NPC258780
Intermediate Similarity	0.8067	NPC233320
Intermediate Similarity	0.8065	NPC203113
Intermediate Similarity	0.8065	NPC141090
Intermediate Similarity	0.8065	NPC229147
Intermediate Similarity	0.8065	NPC150624
Intermediate Similarity	0.8065	NPC54507
Intermediate Similarity	0.8065	NPC85292
Intermediate Similarity	0.806	NPC469610
Intermediate Similarity	0.8051	NPC117115
Intermediate Similarity	0.8051	NPC138942
Intermediate Similarity	0.8049	NPC195922
Intermediate Similarity	0.8049	NPC470837
Intermediate Similarity	0.8049	NPC107240
Intermediate Similarity	0.8049	NPC268160
Intermediate Similarity	0.8047	NPC188997
Intermediate Similarity	0.8047	NPC57199
Intermediate Similarity	0.8045	NPC8899
Intermediate Similarity	0.8034	NPC168829
Intermediate Similarity	0.8033	NPC228425
Intermediate Similarity	0.8033	NPC250323
Intermediate Similarity	0.8031	NPC45663
Intermediate Similarity	0.8031	NPC207613
Intermediate Similarity	0.803	NPC93962
Intermediate Similarity	0.8017	NPC132720
Intermediate Similarity	0.8017	NPC141782
Intermediate Similarity	0.8016	NPC184302
Intermediate Similarity	0.8015	NPC191462
Intermediate Similarity	0.8015	NPC106511
Intermediate Similarity	0.8015	NPC186889
Intermediate Similarity	0.8015	NPC252131
Intermediate Similarity	0.8015	NPC472649
Intermediate Similarity	0.8015	NPC472647
Intermediate Similarity	0.8015	NPC472648
Intermediate Similarity	0.8015	NPC206525
Intermediate Similarity	0.8015	NPC170328
Intermediate Similarity	0.8015	NPC133463
Intermediate Similarity	0.8	NPC244816
Intermediate Similarity	0.8	NPC311256
Intermediate Similarity	0.8	NPC221549
Intermediate Similarity	0.8	NPC477136
Intermediate Similarity	0.8	NPC187616
Intermediate Similarity	0.8	NPC127894
Intermediate Similarity	0.8	NPC470759
Intermediate Similarity	0.8	NPC209199
Intermediate Similarity	0.8	NPC49603
Intermediate Similarity	0.8	NPC193026
Intermediate Similarity	0.8	NPC187993
Intermediate Similarity	0.8	NPC50521
Intermediate Similarity	0.8	NPC238176
Intermediate Similarity	0.8	NPC15860
Intermediate Similarity	0.8	NPC219070
Intermediate Similarity	0.8	NPC293801
Intermediate Similarity	0.8	NPC148627
Intermediate Similarity	0.8	NPC195466
Intermediate Similarity	0.8	NPC105925
Intermediate Similarity	0.7985	NPC227002
Intermediate Similarity	0.7985	NPC469611
Intermediate Similarity	0.7985	NPC189482
Intermediate Similarity	0.7984	NPC473718
Intermediate Similarity	0.7984	NPC473264
Intermediate Similarity	0.7984	NPC475815
Intermediate Similarity	0.7984	NPC464
Intermediate Similarity	0.7984	NPC185541
Intermediate Similarity	0.7984	NPC47194
Intermediate Similarity	0.7984	NPC192948
Intermediate Similarity	0.7984	NPC35797
Intermediate Similarity	0.7984	NPC53906
Intermediate Similarity	0.7984	NPC147179
Intermediate Similarity	0.7984	NPC249788
Intermediate Similarity	0.7983	NPC271274
Intermediate Similarity	0.7983	NPC21594
Intermediate Similarity	0.797	NPC470725
Intermediate Similarity	0.797	NPC192687
Intermediate Similarity	0.797	NPC224157
Intermediate Similarity	0.7969	NPC262156
Intermediate Similarity	0.7969	NPC470212
Intermediate Similarity	0.7969	NPC473853
Intermediate Similarity	0.7969	NPC113865
Intermediate Similarity	0.7969	NPC54872
Intermediate Similarity	0.7969	NPC343720
Intermediate Similarity	0.7969	NPC184651
Intermediate Similarity	0.7969	NPC312675
Intermediate Similarity	0.7969	NPC324571
Intermediate Similarity	0.7966	NPC288411
Intermediate Similarity	0.7956	NPC71465
Intermediate Similarity	0.7956	NPC266006
Intermediate Similarity	0.7956	NPC472646

Drug Structure

NPD3600 OpenBabel08211703112D 28 29 0 0 0 0 0 0 0 0999 V2000 -5.1962 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 -2.5981 -1.5000 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 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 -6.0622 2.5000 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 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 -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 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 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 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 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 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 16 2 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009051
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	15941848
ChEBI
CAS Number

Drug Properties

Molecular Weight	364.14
ALogP	1.1924
MLogP	2.89
XLogP	4.294
HDA	3
HBD	3
Rotatable Bonds	13
TPSA	96.8
RO5 Violation	0