NPASS drugs

Drug Information

Drug ID:	NPD6355
Drug Name:	BM-13.1196
Molecular Formula:	C25H32O4
Canonical SMILES:	COc1ccccc1CCCCCC(C(=O)O)Oc1ccc(cc1)C1CCCC1
Standard InCHI:	InChI=1S/C25H32O4/c1-28-23-13-8-7-12-21(23)11-3-2-4-14-24(25(26)27)29-22-17-15-20(16-18-22)19-9-5-6-10-19/h7-8,12-13,15-19,24H,2-6,9-11,14H2,1H3,(H,26,27)
Standard InCHIKey:	DCHDPGRFIYSFPR-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6355

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	191
0.1-0.2	807
0.2-0.3	1684
0.3-0.4	3788
0.4-0.5	8588
0.5-0.6	3969
0.6-0.7	6387
0.7-0.8	5417
0.8-0.85	59
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	0.8492	NPC51345
Intermediate Similarity	0.8467	NPC68779
Intermediate Similarity	0.8467	NPC300776
Intermediate Similarity	0.8467	NPC5310
Intermediate Similarity	0.8467	NPC4982
Intermediate Similarity	0.8467	NPC176814
Intermediate Similarity	0.8433	NPC217431
Intermediate Similarity	0.837	NPC241354
Intermediate Similarity	0.8358	NPC223807
Intermediate Similarity	0.8333	NPC14141
Intermediate Similarity	0.831	NPC31751
Intermediate Similarity	0.831	NPC253481
Intermediate Similarity	0.831	NPC253722
Intermediate Similarity	0.8286	NPC471068
Intermediate Similarity	0.8286	NPC471069
Intermediate Similarity	0.8271	NPC89630
Intermediate Similarity	0.8239	NPC100675
Intermediate Similarity	0.8227	NPC471070
Intermediate Similarity	0.8227	NPC471071
Intermediate Similarity	0.8227	NPC471072
Intermediate Similarity	0.8214	NPC71638
Intermediate Similarity	0.8214	NPC64230
Intermediate Similarity	0.8214	NPC90431
Intermediate Similarity	0.8195	NPC473942
Intermediate Similarity	0.8189	NPC109241
Intermediate Similarity	0.8175	NPC475102
Intermediate Similarity	0.8169	NPC288452
Intermediate Similarity	0.8169	NPC289690
Intermediate Similarity	0.8162	NPC226661
Intermediate Similarity	0.8156	NPC281780
Intermediate Similarity	0.8154	NPC293424
Intermediate Similarity	0.8143	NPC113295
Intermediate Similarity	0.8129	NPC202743
Intermediate Similarity	0.8112	NPC29599
Intermediate Similarity	0.8112	NPC282291
Intermediate Similarity	0.8112	NPC166137
Intermediate Similarity	0.8108	NPC158635
Intermediate Similarity	0.8108	NPC229882
Intermediate Similarity	0.8099	NPC284409
Intermediate Similarity	0.8092	NPC264976
Intermediate Similarity	0.8088	NPC473993
Intermediate Similarity	0.8074	NPC280767
Intermediate Similarity	0.8074	NPC88403
Intermediate Similarity	0.8069	NPC304956
Intermediate Similarity	0.8069	NPC160378
Intermediate Similarity	0.8058	NPC173034
Intermediate Similarity	0.8056	NPC131971
Intermediate Similarity	0.8056	NPC184053
Intermediate Similarity	0.8043	NPC2989
Intermediate Similarity	0.8042	NPC147379
Intermediate Similarity	0.8026	NPC163635
Intermediate Similarity	0.8015	NPC474476
Intermediate Similarity	0.8014	NPC223185
Intermediate Similarity	0.8014	NPC258671
Intermediate Similarity	0.8014	NPC53884
Intermediate Similarity	0.8	NPC295650
Intermediate Similarity	0.8	NPC273657
Intermediate Similarity	0.8	NPC205915
Intermediate Similarity	0.8	NPC106920
Intermediate Similarity	0.7986	NPC470977
Intermediate Similarity	0.7986	NPC15083
Intermediate Similarity	0.7986	NPC474143
Intermediate Similarity	0.7986	NPC474246
Intermediate Similarity	0.7986	NPC196979
Intermediate Similarity	0.7986	NPC155552
Intermediate Similarity	0.7986	NPC470976
Intermediate Similarity	0.7986	NPC108553
Intermediate Similarity	0.7985	NPC150026
Intermediate Similarity	0.7973	NPC236166
Intermediate Similarity	0.7972	NPC265335
Intermediate Similarity	0.7972	NPC476025
Intermediate Similarity	0.7972	NPC475028
Intermediate Similarity	0.7971	NPC238309
Intermediate Similarity	0.7969	NPC48525
Intermediate Similarity	0.7961	NPC38699
Intermediate Similarity	0.7949	NPC223006
Intermediate Similarity	0.7949	NPC272750
Intermediate Similarity	0.7949	NPC134047
Intermediate Similarity	0.7949	NPC173729
Intermediate Similarity	0.7947	NPC245615
Intermediate Similarity	0.7947	NPC61604
Intermediate Similarity	0.7947	NPC115466
Intermediate Similarity	0.7947	NPC299706
Intermediate Similarity	0.7943	NPC477210
Intermediate Similarity	0.7943	NPC67247
Intermediate Similarity	0.7943	NPC34456
Intermediate Similarity	0.7941	NPC53305
Intermediate Similarity	0.7941	NPC3221
Intermediate Similarity	0.7941	NPC257589
Intermediate Similarity	0.7933	NPC475718
Intermediate Similarity	0.7933	NPC178048
Intermediate Similarity	0.7931	NPC52664
Intermediate Similarity	0.7929	NPC239302
Intermediate Similarity	0.7926	NPC470887
Intermediate Similarity	0.7922	NPC209473
Intermediate Similarity	0.7922	NPC329743
Intermediate Similarity	0.7919	NPC474556
Intermediate Similarity	0.7914	NPC183348
Intermediate Similarity	0.7914	NPC137427
Intermediate Similarity	0.7914	NPC123196
Intermediate Similarity	0.7914	NPC65935
Intermediate Similarity	0.7914	NPC282230
Intermediate Similarity	0.7914	NPC311419
Intermediate Similarity	0.7914	NPC244246
Intermediate Similarity	0.7914	NPC275724
Intermediate Similarity	0.7914	NPC475880
Intermediate Similarity	0.7914	NPC215941
Intermediate Similarity	0.7914	NPC319282
Intermediate Similarity	0.7905	NPC299090
Intermediate Similarity	0.7905	NPC20360
Intermediate Similarity	0.7905	NPC143892
Intermediate Similarity	0.7905	NPC283081
Intermediate Similarity	0.7905	NPC286038
Intermediate Similarity	0.7905	NPC221383
Intermediate Similarity	0.7895	NPC474874
Intermediate Similarity	0.7895	NPC31314
Intermediate Similarity	0.7891	NPC163898
Intermediate Similarity	0.7887	NPC211386
Intermediate Similarity	0.7887	NPC475011
Intermediate Similarity	0.7887	NPC475029
Intermediate Similarity	0.7887	NPC476018
Intermediate Similarity	0.7885	NPC144557
Intermediate Similarity	0.7883	NPC92207
Intermediate Similarity	0.7883	NPC127937
Intermediate Similarity	0.7879	NPC205502
Intermediate Similarity	0.7879	NPC311091
Intermediate Similarity	0.7879	NPC471033
Intermediate Similarity	0.7877	NPC477696
Intermediate Similarity	0.7877	NPC477697
Intermediate Similarity	0.7877	NPC470811
Intermediate Similarity	0.7877	NPC229916
Intermediate Similarity	0.7874	NPC234639
Intermediate Similarity	0.7872	NPC155209
Intermediate Similarity	0.7872	NPC168799
Intermediate Similarity	0.7872	NPC470871
Intermediate Similarity	0.7872	NPC475468
Intermediate Similarity	0.7871	NPC310399
Intermediate Similarity	0.7871	NPC73422
Intermediate Similarity	0.7868	NPC111088
Intermediate Similarity	0.7867	NPC477941
Intermediate Similarity	0.7862	NPC477535
Intermediate Similarity	0.7862	NPC475063
Intermediate Similarity	0.7862	NPC475044
Intermediate Similarity	0.7857	NPC198388
Intermediate Similarity	0.7852	NPC472339
Intermediate Similarity	0.7852	NPC66991
Intermediate Similarity	0.7847	NPC307883
Intermediate Similarity	0.7843	NPC478159
Intermediate Similarity	0.7843	NPC478161
Intermediate Similarity	0.7842	NPC170546
Intermediate Similarity	0.7842	NPC66246
Intermediate Similarity	0.7838	NPC212697
Intermediate Similarity	0.7832	NPC471988
Intermediate Similarity	0.7829	NPC205392
Intermediate Similarity	0.7829	NPC105942
Intermediate Similarity	0.7829	NPC473236
Intermediate Similarity	0.7823	NPC474599
Intermediate Similarity	0.7823	NPC473090
Intermediate Similarity	0.7821	NPC90336
Intermediate Similarity	0.782	NPC234956
Intermediate Similarity	0.782	NPC163036
Intermediate Similarity	0.7817	NPC187616
Intermediate Similarity	0.7817	NPC110958
Intermediate Similarity	0.7817	NPC49603
Intermediate Similarity	0.7817	NPC473054
Intermediate Similarity	0.7817	NPC193026
Intermediate Similarity	0.7817	NPC19890
Intermediate Similarity	0.7817	NPC471110
Intermediate Similarity	0.7815	NPC300329
Intermediate Similarity	0.781	NPC81641
Intermediate Similarity	0.781	NPC477213
Intermediate Similarity	0.781	NPC170749
Intermediate Similarity	0.781	NPC137416
Intermediate Similarity	0.7803	NPC325295
Intermediate Similarity	0.7803	NPC76308
Intermediate Similarity	0.7801	NPC230219
Intermediate Similarity	0.7801	NPC329427
Intermediate Similarity	0.7801	NPC18074
Intermediate Similarity	0.7801	NPC61
Intermediate Similarity	0.7801	NPC269421
Intermediate Similarity	0.7801	NPC25581
Intermediate Similarity	0.7801	NPC317601
Intermediate Similarity	0.7801	NPC5419
Intermediate Similarity	0.78	NPC287294
Intermediate Similarity	0.7794	NPC279379
Intermediate Similarity	0.7794	NPC244876
Intermediate Similarity	0.7794	NPC31344
Intermediate Similarity	0.7794	NPC317769
Intermediate Similarity	0.7793	NPC79372
Intermediate Similarity	0.7792	NPC29727
Intermediate Similarity	0.7792	NPC165483
Intermediate Similarity	0.7786	NPC296526
Intermediate Similarity	0.7786	NPC249425
Intermediate Similarity	0.7786	NPC172673
Intermediate Similarity	0.7785	NPC469700
Intermediate Similarity	0.7778	NPC177291
Intermediate Similarity	0.7778	NPC194416
Intermediate Similarity	0.7778	NPC155963
Intermediate Similarity	0.7771	NPC326278
Intermediate Similarity	0.777	NPC201419

Drug Structure

NPD6355 OpenBabel08211709092D 30 32 0 0 1 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 2.5981 -1.5000 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 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 -5.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 -6.2024 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 9.5738 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -5.9945 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 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 8.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 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 6.0622 -3.5000 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 4.3301 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 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 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 12 21 2 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013767
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	396.23
ALogP	-2.0633
MLogP	3.77
XLogP	8.5
HDA	2
HBD	1
Rotatable Bonds	13
TPSA	55.76
RO5 Violation	2