NPASS drugs

Drug Information

Drug ID:	NPD3638
Drug Name:	Org-7797
Molecular Formula:	C19H27NO2
Canonical SMILES:	CN[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
Standard InCHI:	InChI=1S/C19H27NO2/c1-19-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)16(19)10-17(22)18(19)20-2/h4,6,9,14-18,20-22H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1
Standard InCHIKey:	PPPXYPPFQFAPMY-QKDSSNGWSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3638

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	130
0.1-0.2	915
0.2-0.3	2342
0.3-0.4	7156
0.4-0.5	9024
0.5-0.6	9237
0.6-0.7	1949
0.7-0.8	134
0.8-0.85	3
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	0.8227	NPC149379
Intermediate Similarity	0.8134	NPC164649
Intermediate Similarity	0.8134	NPC48342
Intermediate Similarity	0.7956	NPC328504
Intermediate Similarity	0.7926	NPC137096
Intermediate Similarity	0.7899	NPC77569
Intermediate Similarity	0.7899	NPC142198
Intermediate Similarity	0.7832	NPC89769
Intermediate Similarity	0.7832	NPC126859
Intermediate Similarity	0.7832	NPC259665
Intermediate Similarity	0.7817	NPC8305
Intermediate Similarity	0.7817	NPC66177
Intermediate Similarity	0.7817	NPC268763
Intermediate Similarity	0.7762	NPC124802
Intermediate Similarity	0.7744	NPC322753
Intermediate Similarity	0.7721	NPC137496
Intermediate Similarity	0.7721	NPC474358
Intermediate Similarity	0.7721	NPC247858
Intermediate Similarity	0.7721	NPC474387
Intermediate Similarity	0.7721	NPC154511
Intermediate Similarity	0.7721	NPC257540
Intermediate Similarity	0.7714	NPC321402
Intermediate Similarity	0.766	NPC307020
Intermediate Similarity	0.7647	NPC10286
Intermediate Similarity	0.7647	NPC147179
Intermediate Similarity	0.7647	NPC213
Intermediate Similarity	0.7626	NPC68339
Intermediate Similarity	0.7622	NPC236347
Intermediate Similarity	0.7622	NPC323775
Intermediate Similarity	0.7591	NPC38893
Intermediate Similarity	0.7591	NPC308828
Intermediate Similarity	0.7591	NPC219112
Intermediate Similarity	0.7591	NPC477137
Intermediate Similarity	0.7591	NPC308311
Intermediate Similarity	0.7574	NPC268160
Intermediate Similarity	0.7569	NPC262936
Intermediate Similarity	0.7569	NPC40488
Intermediate Similarity	0.7569	NPC30491
Intermediate Similarity	0.7536	NPC477136
Intermediate Similarity	0.7533	NPC170170
Intermediate Similarity	0.7533	NPC219233
Intermediate Similarity	0.7533	NPC211468
Intermediate Similarity	0.7518	NPC475166
Intermediate Similarity	0.7518	NPC35797
Intermediate Similarity	0.7518	NPC192948
Intermediate Similarity	0.75	NPC322366
Intermediate Similarity	0.75	NPC99734
Intermediate Similarity	0.7483	NPC323123
Intermediate Similarity	0.7482	NPC471671
Intermediate Similarity	0.7482	NPC469609
Intermediate Similarity	0.7464	NPC469663
Intermediate Similarity	0.7464	NPC92
Intermediate Similarity	0.7432	NPC132847
Intermediate Similarity	0.7429	NPC469644
Intermediate Similarity	0.741	NPC172219
Intermediate Similarity	0.741	NPC304510
Intermediate Similarity	0.7388	NPC11554
Intermediate Similarity	0.7381	NPC329969
Intermediate Similarity	0.7376	NPC318552
Intermediate Similarity	0.7376	NPC190501
Intermediate Similarity	0.7365	NPC208757
Intermediate Similarity	0.7357	NPC85276
Intermediate Similarity	0.7303	NPC150712
Intermediate Similarity	0.7299	NPC228425
Intermediate Similarity	0.7284	NPC79328
Intermediate Similarity	0.7279	NPC141782
Intermediate Similarity	0.7278	NPC207824
Intermediate Similarity	0.7278	NPC60538
Intermediate Similarity	0.7266	NPC469719
Intermediate Similarity	0.726	NPC269598
Intermediate Similarity	0.7254	NPC135467
Intermediate Similarity	0.7254	NPC260832
Intermediate Similarity	0.7248	NPC300020
Intermediate Similarity	0.7248	NPC33338
Intermediate Similarity	0.7248	NPC302171
Intermediate Similarity	0.7234	NPC154030
Intermediate Similarity	0.7229	NPC195392
Intermediate Similarity	0.7226	NPC260323
Intermediate Similarity	0.7226	NPC176279
Intermediate Similarity	0.7222	NPC471794
Intermediate Similarity	0.7219	NPC478140
Intermediate Similarity	0.7206	NPC290566
Intermediate Similarity	0.7206	NPC145638
Intermediate Similarity	0.72	NPC325568
Intermediate Similarity	0.72	NPC321502
Intermediate Similarity	0.7194	NPC195922
Intermediate Similarity	0.7188	NPC277669
Intermediate Similarity	0.7188	NPC76213
Intermediate Similarity	0.7174	NPC250323
Intermediate Similarity	0.7169	NPC134858
Intermediate Similarity	0.7153	NPC13482
Intermediate Similarity	0.7143	NPC168861
Intermediate Similarity	0.7133	NPC118522
Intermediate Similarity	0.7133	NPC115627
Intermediate Similarity	0.7133	NPC169207
Intermediate Similarity	0.7124	NPC318591
Intermediate Similarity	0.7124	NPC214988
Intermediate Similarity	0.7124	NPC231163
Intermediate Similarity	0.7123	NPC181334
Intermediate Similarity	0.7117	NPC29647
Intermediate Similarity	0.7108	NPC233650
Intermediate Similarity	0.7101	NPC476751
Intermediate Similarity	0.7101	NPC77772
Intermediate Similarity	0.7101	NPC95716
Intermediate Similarity	0.7099	NPC477564
Intermediate Similarity	0.7099	NPC2295
Intermediate Similarity	0.7092	NPC471668
Intermediate Similarity	0.709	NPC226778
Intermediate Similarity	0.709	NPC304761
Intermediate Similarity	0.709	NPC150254
Intermediate Similarity	0.709	NPC147000
Intermediate Similarity	0.7083	NPC210140
Intermediate Similarity	0.7075	NPC318965
Intermediate Similarity	0.7075	NPC87985
Intermediate Similarity	0.7066	NPC209377
Intermediate Similarity	0.7063	NPC258366
Intermediate Similarity	0.7063	NPC42657
Intermediate Similarity	0.7063	NPC31296
Intermediate Similarity	0.7063	NPC79933
Intermediate Similarity	0.7063	NPC283760
Intermediate Similarity	0.7063	NPC473974
Intermediate Similarity	0.7055	NPC471187
Intermediate Similarity	0.7055	NPC198014
Intermediate Similarity	0.705	NPC46940
Intermediate Similarity	0.7042	NPC16030
Intermediate Similarity	0.7034	NPC253627
Intermediate Similarity	0.7029	NPC132720
Intermediate Similarity	0.7024	NPC223077
Intermediate Similarity	0.7024	NPC193853
Intermediate Similarity	0.7024	NPC56887
Intermediate Similarity	0.7024	NPC476573
Intermediate Similarity	0.7024	NPC35627
Intermediate Similarity	0.7024	NPC81247
Intermediate Similarity	0.7015	NPC68055
Intermediate Similarity	0.7012	NPC147091
Intermediate Similarity	0.7007	NPC15127
Intermediate Similarity	0.7	NPC715
Remote Similarity	0.6986	NPC11250
Remote Similarity	0.6986	NPC152946
Remote Similarity	0.6986	NPC478058
Remote Similarity	0.6982	NPC150879
Remote Similarity	0.6981	NPC2672
Remote Similarity	0.698	NPC471077
Remote Similarity	0.6978	NPC266937
Remote Similarity	0.6978	NPC470770
Remote Similarity	0.6974	NPC85595
Remote Similarity	0.6974	NPC267237
Remote Similarity	0.6972	NPC141001
Remote Similarity	0.6972	NPC33900
Remote Similarity	0.6964	NPC2770
Remote Similarity	0.6964	NPC39103
Remote Similarity	0.6959	NPC124030
Remote Similarity	0.6959	NPC476331
Remote Similarity	0.6959	NPC76119
Remote Similarity	0.6959	NPC4286
Remote Similarity	0.695	NPC471534
Remote Similarity	0.6944	NPC93071
Remote Similarity	0.6944	NPC323074
Remote Similarity	0.6944	NPC126002
Remote Similarity	0.6944	NPC151197
Remote Similarity	0.694	NPC327226
Remote Similarity	0.6934	NPC472979
Remote Similarity	0.6934	NPC151477
Remote Similarity	0.6934	NPC27252
Remote Similarity	0.6929	NPC177962
Remote Similarity	0.6929	NPC146422
Remote Similarity	0.6929	NPC62867
Remote Similarity	0.6918	NPC185838
Remote Similarity	0.6913	NPC325294
Remote Similarity	0.6913	NPC321822
Remote Similarity	0.6912	NPC243601
Remote Similarity	0.6909	NPC37205
Remote Similarity	0.6909	NPC160931
Remote Similarity	0.6905	NPC293871
Remote Similarity	0.6905	NPC124433
Remote Similarity	0.6897	NPC321133
Remote Similarity	0.6897	NPC325544
Remote Similarity	0.6897	NPC477037
Remote Similarity	0.6897	NPC318581
Remote Similarity	0.6887	NPC288290
Remote Similarity	0.6884	NPC472982
Remote Similarity	0.6884	NPC64642
Remote Similarity	0.6884	NPC149455
Remote Similarity	0.6883	NPC11266
Remote Similarity	0.6879	NPC204546
Remote Similarity	0.6879	NPC323204
Remote Similarity	0.6875	NPC476575
Remote Similarity	0.6871	NPC71094
Remote Similarity	0.6871	NPC297057
Remote Similarity	0.6866	NPC294741
Remote Similarity	0.6866	NPC211885
Remote Similarity	0.6855	NPC294249
Remote Similarity	0.6854	NPC329790
Remote Similarity	0.6853	NPC472862
Remote Similarity	0.6853	NPC82963
Remote Similarity	0.6849	NPC21216
Remote Similarity	0.6849	NPC259703
Remote Similarity	0.6849	NPC32322
Remote Similarity	0.6846	NPC320242
Remote Similarity	0.6846	NPC137750

Drug Structure

NPD3638 OpenBabel08211703112D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 2.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -2.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 -1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -2.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 -0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 -2.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 -0.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 -2.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2159 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 -1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -0.9726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8437 -1.4597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6854 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8434 0.4866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8440 1.4593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0589 -2.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7328 1.8544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 -2.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -0.3019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 7 1 6 0 0 0 14 15 1 0 0 0 0 15 5 1 1 0 0 0 15 16 1 0 0 0 0 16 19 1 6 0 0 0 17 18 1 0 0 0 0 17 22 1 1 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 19 1 1 6 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011935
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	301.20
ALogP	-0.5504
MLogP	3.22
XLogP	4.368
HDA	2
HBD	3
Rotatable Bonds	5
TPSA	52.49
RO5 Violation	0