NPASS drugs

Drug Information

Drug ID:	NPD7453
Drug Name:	Bazedoxifene
Molecular Formula:	C30H34N2O3
Canonical SMILES:	Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCCC1)c1ccc(cc1)O
Standard InCHI:	InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
Standard InCHIKey:	UCJGJABZCDBEDK-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7453

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	362
0.1-0.2	1675
0.2-0.3	9919
0.3-0.4	3014
0.4-0.5	10466
0.5-0.6	3563
0.6-0.7	1487
0.7-0.8	386
0.8-0.85	18
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	0.8342	NPC474145
Intermediate Similarity	0.8342	NPC475841
Intermediate Similarity	0.8342	NPC472111
Intermediate Similarity	0.8333	NPC475774
Intermediate Similarity	0.8333	NPC223427
Intermediate Similarity	0.8308	NPC469589
Intermediate Similarity	0.8261	NPC132642
Intermediate Similarity	0.8199	NPC473185
Intermediate Similarity	0.8098	NPC94157
Intermediate Similarity	0.809	NPC329793
Intermediate Similarity	0.8079	NPC470931
Intermediate Similarity	0.8075	NPC476997
Intermediate Similarity	0.8058	NPC266931
Intermediate Similarity	0.8037	NPC476998
Intermediate Similarity	0.8037	NPC476996
Intermediate Similarity	0.801	NPC48353
Intermediate Similarity	0.8009	NPC280272
Intermediate Similarity	0.8	NPC475253
Intermediate Similarity	0.7991	NPC476994
Intermediate Similarity	0.799	NPC66083
Intermediate Similarity	0.799	NPC475910
Intermediate Similarity	0.798	NPC251090
Intermediate Similarity	0.7971	NPC478074
Intermediate Similarity	0.797	NPC307963
Intermediate Similarity	0.797	NPC162484
Intermediate Similarity	0.7969	NPC176127
Intermediate Similarity	0.7941	NPC53344
Intermediate Similarity	0.7941	NPC193777
Intermediate Similarity	0.7931	NPC264166
Intermediate Similarity	0.7931	NPC274291
Intermediate Similarity	0.7931	NPC165349
Intermediate Similarity	0.7931	NPC118832
Intermediate Similarity	0.7931	NPC47059
Intermediate Similarity	0.7931	NPC329708
Intermediate Similarity	0.7921	NPC135887
Intermediate Similarity	0.7921	NPC199277
Intermediate Similarity	0.7921	NPC475112
Intermediate Similarity	0.7921	NPC291535
Intermediate Similarity	0.7921	NPC475085
Intermediate Similarity	0.7919	NPC99666
Intermediate Similarity	0.7913	NPC471304
Intermediate Similarity	0.791	NPC329747
Intermediate Similarity	0.79	NPC473183
Intermediate Similarity	0.7885	NPC469592
Intermediate Similarity	0.7885	NPC471080
Intermediate Similarity	0.7868	NPC92111
Intermediate Similarity	0.7867	NPC473179
Intermediate Similarity	0.7861	NPC128823
Intermediate Similarity	0.7853	NPC283152
Intermediate Similarity	0.7853	NPC211997
Intermediate Similarity	0.785	NPC243834
Intermediate Similarity	0.785	NPC70956
Intermediate Similarity	0.7837	NPC472098
Intermediate Similarity	0.7834	NPC477531
Intermediate Similarity	0.783	NPC477533
Intermediate Similarity	0.7826	NPC290689
Intermediate Similarity	0.7824	NPC252251
Intermediate Similarity	0.7817	NPC76748
Intermediate Similarity	0.7808	NPC473184
Intermediate Similarity	0.7805	NPC476106
Intermediate Similarity	0.7801	NPC134586
Intermediate Similarity	0.7793	NPC477532
Intermediate Similarity	0.7788	NPC209174
Intermediate Similarity	0.7778	NPC209769
Intermediate Similarity	0.7773	NPC295228
Intermediate Similarity	0.7766	NPC296527
Intermediate Similarity	0.7751	NPC316981
Intermediate Similarity	0.7751	NPC202605
Intermediate Similarity	0.7751	NPC112206
Intermediate Similarity	0.775	NPC131017
Intermediate Similarity	0.7749	NPC312872
Intermediate Similarity	0.774	NPC5145
Intermediate Similarity	0.7739	NPC114335
Intermediate Similarity	0.7739	NPC280964
Intermediate Similarity	0.7739	NPC141915
Intermediate Similarity	0.7738	NPC476995
Intermediate Similarity	0.7736	NPC469594
Intermediate Similarity	0.7734	NPC11017
Intermediate Similarity	0.7734	NPC249040
Intermediate Similarity	0.7729	NPC82548
Intermediate Similarity	0.7723	NPC72211
Intermediate Similarity	0.7703	NPC208284
Intermediate Similarity	0.77	NPC193267
Intermediate Similarity	0.77	NPC213530
Intermediate Similarity	0.7692	NPC476116
Intermediate Similarity	0.7692	NPC201697
Intermediate Similarity	0.7685	NPC476582
Intermediate Similarity	0.7685	NPC476578
Intermediate Similarity	0.7685	NPC4071
Intermediate Similarity	0.7671	NPC476999
Intermediate Similarity	0.767	NPC285558
Intermediate Similarity	0.767	NPC475070
Intermediate Similarity	0.767	NPC470930
Intermediate Similarity	0.7665	NPC171171
Intermediate Similarity	0.7656	NPC11464
Intermediate Similarity	0.7656	NPC199667
Intermediate Similarity	0.7653	NPC84478
Intermediate Similarity	0.7653	NPC96321
Intermediate Similarity	0.765	NPC195268
Intermediate Similarity	0.765	NPC133140
Intermediate Similarity	0.7647	NPC234197
Intermediate Similarity	0.7647	NPC477019
Intermediate Similarity	0.7647	NPC176538
Intermediate Similarity	0.7629	NPC88363
Intermediate Similarity	0.7624	NPC70259
Intermediate Similarity	0.7617	NPC288943
Intermediate Similarity	0.7614	NPC314002
Intermediate Similarity	0.7614	NPC42591
Intermediate Similarity	0.7608	NPC473181
Intermediate Similarity	0.7596	NPC313189
Intermediate Similarity	0.7588	NPC242928
Intermediate Similarity	0.7585	NPC476581
Intermediate Similarity	0.7585	NPC16452
Intermediate Similarity	0.7585	NPC164374
Intermediate Similarity	0.7585	NPC36229
Intermediate Similarity	0.7585	NPC137929
Intermediate Similarity	0.7583	NPC264176
Intermediate Similarity	0.7581	NPC472099
Intermediate Similarity	0.7576	NPC204385
Intermediate Similarity	0.7574	NPC205934
Intermediate Similarity	0.7574	NPC43787
Intermediate Similarity	0.7573	NPC470678
Intermediate Similarity	0.7573	NPC295898
Intermediate Similarity	0.757	NPC204446
Intermediate Similarity	0.757	NPC473822
Intermediate Similarity	0.7563	NPC62069
Intermediate Similarity	0.7563	NPC204717
Intermediate Similarity	0.7559	NPC469928
Intermediate Similarity	0.7557	NPC475720
Intermediate Similarity	0.7557	NPC474192
Intermediate Similarity	0.7552	NPC158129
Intermediate Similarity	0.7551	NPC474798
Intermediate Similarity	0.7551	NPC206201
Intermediate Similarity	0.755	NPC106833
Intermediate Similarity	0.755	NPC469497
Intermediate Similarity	0.7547	NPC271215
Intermediate Similarity	0.7547	NPC149471
Intermediate Similarity	0.754	NPC26850
Intermediate Similarity	0.7525	NPC79293
Intermediate Similarity	0.7525	NPC279401
Intermediate Similarity	0.7525	NPC475190
Intermediate Similarity	0.7524	NPC267423
Intermediate Similarity	0.7523	NPC96584
Intermediate Similarity	0.7523	NPC329631
Intermediate Similarity	0.7523	NPC255800
Intermediate Similarity	0.7513	NPC220765
Intermediate Similarity	0.7512	NPC287437
Intermediate Similarity	0.7512	NPC469390
Intermediate Similarity	0.7511	NPC201508
Intermediate Similarity	0.75	NPC153042
Intermediate Similarity	0.75	NPC77555
Intermediate Similarity	0.75	NPC128751
Intermediate Similarity	0.75	NPC296482
Intermediate Similarity	0.75	NPC202768
Intermediate Similarity	0.75	NPC246700
Intermediate Similarity	0.75	NPC53069
Intermediate Similarity	0.7489	NPC39370
Intermediate Similarity	0.7489	NPC277351
Intermediate Similarity	0.7488	NPC211813
Intermediate Similarity	0.7477	NPC8022
Intermediate Similarity	0.7477	NPC470799
Intermediate Similarity	0.7477	NPC473186
Intermediate Similarity	0.7474	NPC118511
Intermediate Similarity	0.7452	NPC469440
Intermediate Similarity	0.7452	NPC476138
Intermediate Similarity	0.7452	NPC245816
Intermediate Similarity	0.7449	NPC72980
Intermediate Similarity	0.7444	NPC473182
Intermediate Similarity	0.7441	NPC174758
Intermediate Similarity	0.744	NPC31930
Intermediate Similarity	0.7438	NPC473178
Intermediate Similarity	0.7431	NPC118121
Intermediate Similarity	0.7429	NPC135549
Intermediate Similarity	0.7419	NPC174049
Intermediate Similarity	0.7418	NPC473180
Intermediate Similarity	0.7418	NPC26679
Intermediate Similarity	0.7418	NPC203168
Intermediate Similarity	0.7415	NPC267928
Intermediate Similarity	0.7411	NPC478032
Intermediate Similarity	0.7409	NPC202503
Intermediate Similarity	0.7409	NPC214980
Intermediate Similarity	0.7407	NPC303658
Intermediate Similarity	0.7407	NPC23614
Intermediate Similarity	0.7407	NPC173080
Intermediate Similarity	0.7407	NPC473041
Intermediate Similarity	0.7407	NPC100079
Intermediate Similarity	0.7406	NPC167860
Intermediate Similarity	0.7406	NPC188420
Intermediate Similarity	0.7406	NPC123976
Intermediate Similarity	0.7406	NPC219664
Intermediate Similarity	0.74	NPC61350
Intermediate Similarity	0.7395	NPC170114
Intermediate Similarity	0.7389	NPC474183
Intermediate Similarity	0.7389	NPC11408
Intermediate Similarity	0.7383	NPC476287
Intermediate Similarity	0.7382	NPC329982
Intermediate Similarity	0.7381	NPC323345
Intermediate Similarity	0.7381	NPC470164
Intermediate Similarity	0.738	NPC26872
Intermediate Similarity	0.7363	NPC46580

Drug Structure

NPD7453 OpenBabel08211712022D 37 41 0 0 0 0 0 0 0 0999 V2000 -2.5772 0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2093 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7093 -2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8440 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 -2.1774 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 -1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -3.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 -2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 2.6887 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 -1.4972 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 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 2.1535 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 -1.5827 0.3364 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 -1.1215 -1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 2.8966 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 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -4.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 3.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -4.9885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 4.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 23 2 0 0 0 0 7 14 2 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 2 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 27 2 0 0 0 0 14 27 1 0 0 0 0 15 29 1 0 0 0 0 16 31 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 35 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 28 1 0 0 0 0 22 30 2 0 0 0 0 24 30 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 29 2 0 0 0 0 29 32 1 0 0 0 0 30 32 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010764
DrugBank	DB06401
ChEMBL	CHEMBL46740
IUPHAR/BPS	7355
PharmaGKB
KEGG Drug	D03062
PubChem CID	154257
ChEBI	135947
CAS Number	198481-32-2

Drug Properties

Molecular Weight	470.26
ALogP	-1.5003
MLogP	4.21
XLogP	5.919
HDA	2
HBD	2
Rotatable Bonds	10
TPSA	57.86
RO5 Violation	1