NPASS drugs

Drug Information

Drug ID:	NPD5952
Drug Name:
Molecular Formula:	C24H28O4
Canonical SMILES:	OC(=O)c1ccc(cc1)C1(OCCO1)c1ccc2c(c1)C(C)(C)CCC2(C)C
Standard InCHI:	InChI=1S/C24H28O4/c1-22(2)11-12-23(3,4)20-15-18(9-10-19(20)22)24(27-13-14-28-24)17-7-5-16(6-8-17)21(25)26/h5-10,15H,11-14H2,1-4H3,(H,25,26)
Standard InCHIKey:	ZZUKALQMHNSWTK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5952

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	176
0.1-0.2	799
0.2-0.3	1481
0.3-0.4	3105
0.4-0.5	6652
0.5-0.6	9027
0.6-0.7	8255
0.7-0.8	1276
0.8-0.85	118
0.85-0.9	1
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	0.8527	NPC295664
Intermediate Similarity	0.848	NPC45794
Intermediate Similarity	0.8473	NPC115797
Intermediate Similarity	0.8473	NPC51448
Intermediate Similarity	0.8462	NPC100402
Intermediate Similarity	0.8462	NPC9180
Intermediate Similarity	0.8462	NPC275576
Intermediate Similarity	0.845	NPC85511
Intermediate Similarity	0.8397	NPC169913
Intermediate Similarity	0.8387	NPC221275
Intermediate Similarity	0.8333	NPC475400
Intermediate Similarity	0.8321	NPC470765
Intermediate Similarity	0.8295	NPC269923
Intermediate Similarity	0.8295	NPC167323
Intermediate Similarity	0.8286	NPC91703
Intermediate Similarity	0.8258	NPC473220
Intermediate Similarity	0.8258	NPC470753
Intermediate Similarity	0.8254	NPC212891
Intermediate Similarity	0.8201	NPC90614
Intermediate Similarity	0.8201	NPC171207
Intermediate Similarity	0.8201	NPC100913
Intermediate Similarity	0.8201	NPC275592
Intermediate Similarity	0.8201	NPC97667
Intermediate Similarity	0.8194	NPC469448
Intermediate Similarity	0.8175	NPC477896
Intermediate Similarity	0.8175	NPC477893
Intermediate Similarity	0.816	NPC307651
Intermediate Similarity	0.8156	NPC163087
Intermediate Similarity	0.8148	NPC72915
Intermediate Similarity	0.8145	NPC66208
Intermediate Similarity	0.8143	NPC27377
Intermediate Similarity	0.8143	NPC291599
Intermediate Similarity	0.8143	NPC41481
Intermediate Similarity	0.8143	NPC224491
Intermediate Similarity	0.8143	NPC118080
Intermediate Similarity	0.8143	NPC87448
Intermediate Similarity	0.8143	NPC472576
Intermediate Similarity	0.8143	NPC16912
Intermediate Similarity	0.8143	NPC97947
Intermediate Similarity	0.8125	NPC254233
Intermediate Similarity	0.8116	NPC472372
Intermediate Similarity	0.8116	NPC472551
Intermediate Similarity	0.8116	NPC472545
Intermediate Similarity	0.8116	NPC472374
Intermediate Similarity	0.811	NPC158157
Intermediate Similarity	0.8102	NPC474608
Intermediate Similarity	0.8102	NPC203486
Intermediate Similarity	0.8102	NPC48929
Intermediate Similarity	0.8102	NPC126516
Intermediate Similarity	0.8102	NPC329913
Intermediate Similarity	0.8099	NPC188865
Intermediate Similarity	0.8099	NPC476974
Intermediate Similarity	0.8099	NPC25768
Intermediate Similarity	0.8099	NPC95265
Intermediate Similarity	0.8099	NPC241951
Intermediate Similarity	0.8099	NPC95810
Intermediate Similarity	0.8099	NPC57628
Intermediate Similarity	0.8099	NPC472570
Intermediate Similarity	0.8099	NPC475122
Intermediate Similarity	0.8099	NPC475759
Intermediate Similarity	0.8099	NPC11685
Intermediate Similarity	0.8099	NPC472573
Intermediate Similarity	0.8099	NPC163719
Intermediate Similarity	0.8099	NPC472569
Intermediate Similarity	0.8099	NPC470152
Intermediate Similarity	0.8099	NPC70716
Intermediate Similarity	0.8099	NPC125106
Intermediate Similarity	0.8092	NPC472703
Intermediate Similarity	0.8074	NPC147561
Intermediate Similarity	0.8065	NPC475002
Intermediate Similarity	0.8065	NPC95126
Intermediate Similarity	0.8062	NPC204784
Intermediate Similarity	0.8062	NPC202015
Intermediate Similarity	0.806	NPC472707
Intermediate Similarity	0.8058	NPC283375
Intermediate Similarity	0.8058	NPC183122
Intermediate Similarity	0.8058	NPC39549
Intermediate Similarity	0.8049	NPC318327
Intermediate Similarity	0.8047	NPC228318
Intermediate Similarity	0.8043	NPC195647
Intermediate Similarity	0.8043	NPC291638
Intermediate Similarity	0.8043	NPC473216
Intermediate Similarity	0.8043	NPC472577
Intermediate Similarity	0.8043	NPC66761
Intermediate Similarity	0.8043	NPC17877
Intermediate Similarity	0.8043	NPC473399
Intermediate Similarity	0.8042	NPC472568
Intermediate Similarity	0.8042	NPC158663
Intermediate Similarity	0.8042	NPC171525
Intermediate Similarity	0.8042	NPC200471
Intermediate Similarity	0.8042	NPC472556
Intermediate Similarity	0.8042	NPC470157
Intermediate Similarity	0.8042	NPC184817
Intermediate Similarity	0.8042	NPC473088
Intermediate Similarity	0.8042	NPC470159
Intermediate Similarity	0.8042	NPC70403
Intermediate Similarity	0.8042	NPC476973
Intermediate Similarity	0.8042	NPC469349
Intermediate Similarity	0.8042	NPC472571
Intermediate Similarity	0.8042	NPC177940
Intermediate Similarity	0.8042	NPC471104
Intermediate Similarity	0.8042	NPC174982
Intermediate Similarity	0.8042	NPC29704
Intermediate Similarity	0.8042	NPC472572
Intermediate Similarity	0.8042	NPC96903
Intermediate Similarity	0.8042	NPC472575
Intermediate Similarity	0.803	NPC472704
Intermediate Similarity	0.8016	NPC196673
Intermediate Similarity	0.8016	NPC153053
Intermediate Similarity	0.8015	NPC470278
Intermediate Similarity	0.8	NPC475652
Intermediate Similarity	0.8	NPC238861
Intermediate Similarity	0.8	NPC158282
Intermediate Similarity	0.8	NPC77000
Intermediate Similarity	0.8	NPC214550
Intermediate Similarity	0.8	NPC79496
Intermediate Similarity	0.8	NPC232958
Intermediate Similarity	0.8	NPC321852
Intermediate Similarity	0.8	NPC210591
Intermediate Similarity	0.7986	NPC469513
Intermediate Similarity	0.7986	NPC474935
Intermediate Similarity	0.7985	NPC253681
Intermediate Similarity	0.7973	NPC34066
Intermediate Similarity	0.797	NPC246166
Intermediate Similarity	0.7969	NPC242764
Intermediate Similarity	0.7969	NPC105141
Intermediate Similarity	0.7959	NPC261322
Intermediate Similarity	0.7953	NPC306740
Intermediate Similarity	0.7953	NPC474095
Intermediate Similarity	0.7953	NPC186933
Intermediate Similarity	0.7951	NPC269457
Intermediate Similarity	0.7943	NPC473060
Intermediate Similarity	0.7943	NPC473613
Intermediate Similarity	0.7943	NPC200592
Intermediate Similarity	0.7943	NPC476643
Intermediate Similarity	0.7943	NPC476094
Intermediate Similarity	0.7943	NPC473085
Intermediate Similarity	0.7943	NPC184747
Intermediate Similarity	0.7943	NPC43241
Intermediate Similarity	0.7943	NPC473758
Intermediate Similarity	0.7943	NPC48017
Intermediate Similarity	0.7943	NPC472547
Intermediate Similarity	0.7943	NPC211137
Intermediate Similarity	0.7943	NPC147880
Intermediate Similarity	0.7943	NPC4341
Intermediate Similarity	0.7943	NPC473112
Intermediate Similarity	0.7943	NPC473109
Intermediate Similarity	0.7943	NPC473081
Intermediate Similarity	0.7941	NPC131684
Intermediate Similarity	0.7941	NPC82712
Intermediate Similarity	0.7939	NPC50872
Intermediate Similarity	0.7939	NPC472981
Intermediate Similarity	0.7939	NPC144547
Intermediate Similarity	0.7937	NPC128368
Intermediate Similarity	0.7931	NPC281717
Intermediate Similarity	0.7931	NPC208293
Intermediate Similarity	0.792	NPC210089
Intermediate Similarity	0.792	NPC260818
Intermediate Similarity	0.791	NPC137416
Intermediate Similarity	0.7905	NPC472658
Intermediate Similarity	0.7905	NPC472657
Intermediate Similarity	0.7903	NPC469636
Intermediate Similarity	0.7903	NPC83628
Intermediate Similarity	0.7903	NPC265407
Intermediate Similarity	0.7902	NPC477468
Intermediate Similarity	0.7902	NPC477894
Intermediate Similarity	0.7895	NPC228739
Intermediate Similarity	0.7895	NPC328107
Intermediate Similarity	0.7895	NPC51079
Intermediate Similarity	0.7891	NPC470153
Intermediate Similarity	0.7891	NPC127827
Intermediate Similarity	0.7887	NPC77493
Intermediate Similarity	0.7887	NPC266374
Intermediate Similarity	0.7877	NPC266265
Intermediate Similarity	0.7877	NPC476975
Intermediate Similarity	0.7877	NPC473215
Intermediate Similarity	0.7877	NPC270590
Intermediate Similarity	0.7877	NPC92293
Intermediate Similarity	0.7877	NPC471101
Intermediate Similarity	0.7877	NPC301556
Intermediate Similarity	0.7874	NPC237366
Intermediate Similarity	0.7874	NPC471721
Intermediate Similarity	0.7867	NPC469417
Intermediate Similarity	0.7863	NPC473243
Intermediate Similarity	0.7863	NPC289432
Intermediate Similarity	0.7863	NPC988
Intermediate Similarity	0.7857	NPC471188
Intermediate Similarity	0.7852	NPC469422
Intermediate Similarity	0.7852	NPC472706
Intermediate Similarity	0.7852	NPC51292
Intermediate Similarity	0.7842	NPC310662
Intermediate Similarity	0.784	NPC174099
Intermediate Similarity	0.7832	NPC472546
Intermediate Similarity	0.7826	NPC472394
Intermediate Similarity	0.7826	NPC475493
Intermediate Similarity	0.7823	NPC476173
Intermediate Similarity	0.7823	NPC473214
Intermediate Similarity	0.7823	NPC470245
Intermediate Similarity	0.7823	NPC249811
Intermediate Similarity	0.7823	NPC222102

Drug Structure

NPD5952 OpenBabel08211708292D 29 32 0 0 0 0 0 0 0 0999 V2000 5.2537 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 -2.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 -2.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 -0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -2.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 -1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 0.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 -2.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -0.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 -3.6936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 -2.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5690 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 3.0893 -4.1784 0.0000 H 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 7 1 0 0 0 0 5 16 2 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011651
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	127019
ChEBI
CAS Number

Drug Properties

Molecular Weight	380.20
ALogP	1.4484
MLogP	3.66
XLogP	7.88
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	55.76
RO5 Violation	1