NPASS drugs

Drug Information

Drug ID:	NPD7741
Drug Name:	atocalcitol
Molecular Formula:	C32H46O4
Canonical SMILES:	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@@]3([C@@H]2CC[C@H]3[C@H](COCc2cccc(c2)C(O)(C)C)C)C)/C1
Standard InCHI:	InChI=1S/C32H46O4/c1-21(19-36-20-23-8-6-10-26(16-23)31(3,4)35)28-13-14-29-24(9-7-15-32(28,29)5)11-12-25-17-27(33)18-30(34)22(25)2/h6,8,10-12,16,21,27-30,33-35H,2,7,9,13-15,17-20H2,1,3-5H3/b24-11+,25-12-/t21-,27+,28-,29+,30-,32-/m0/s1
Standard InCHIKey:	CFIFSLBCJAXYTC-CXKVQAAJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7741

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	186
0.1-0.2	877
0.2-0.3	1503
0.3-0.4	3258
0.4-0.5	7075
0.5-0.6	11585
0.6-0.7	5686
0.7-0.8	707
0.8-0.85	11
0.85-0.9	2
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	0.8793	NPC472862
High Similarity	0.8534	NPC169616
Intermediate Similarity	0.8264	NPC238582
Intermediate Similarity	0.8197	NPC233923
Intermediate Similarity	0.8197	NPC146673
Intermediate Similarity	0.8175	NPC5486
Intermediate Similarity	0.8142	NPC19856
Intermediate Similarity	0.8103	NPC149455
Intermediate Similarity	0.8103	NPC64642
Intermediate Similarity	0.8103	NPC472982
Intermediate Similarity	0.8017	NPC27252
Intermediate Similarity	0.8017	NPC472979
Intermediate Similarity	0.8	NPC471133
Intermediate Similarity	0.797	NPC262324
Intermediate Similarity	0.7955	NPC471864
Intermediate Similarity	0.7937	NPC307139
Intermediate Similarity	0.7937	NPC77691
Intermediate Similarity	0.7926	NPC164743
Intermediate Similarity	0.7913	NPC56168
Intermediate Similarity	0.7891	NPC253681
Intermediate Similarity	0.7886	NPC254233
Intermediate Similarity	0.7863	NPC472980
Intermediate Similarity	0.7857	NPC473870
Intermediate Similarity	0.7857	NPC273336
Intermediate Similarity	0.7857	NPC182333
Intermediate Similarity	0.7857	NPC473871
Intermediate Similarity	0.7852	NPC79921
Intermediate Similarity	0.7851	NPC473869
Intermediate Similarity	0.7845	NPC243601
Intermediate Similarity	0.7836	NPC243893
Intermediate Similarity	0.7807	NPC289117
Intermediate Similarity	0.7807	NPC245927
Intermediate Similarity	0.7805	NPC476266
Intermediate Similarity	0.7805	NPC45794
Intermediate Similarity	0.7794	NPC221134
Intermediate Similarity	0.7786	NPC72915
Intermediate Similarity	0.7778	NPC473889
Intermediate Similarity	0.7744	NPC48929
Intermediate Similarity	0.7724	NPC470820
Intermediate Similarity	0.7724	NPC242764
Intermediate Similarity	0.7724	NPC105141
Intermediate Similarity	0.7717	NPC174977
Intermediate Similarity	0.771	NPC49272
Intermediate Similarity	0.7692	NPC58061
Intermediate Similarity	0.7674	NPC45821
Intermediate Similarity	0.7674	NPC475933
Intermediate Similarity	0.7674	NPC124030
Intermediate Similarity	0.7674	NPC470158
Intermediate Similarity	0.7661	NPC84129
Intermediate Similarity	0.7647	NPC473301
Intermediate Similarity	0.7643	NPC473602
Intermediate Similarity	0.7623	NPC176730
Intermediate Similarity	0.7623	NPC123175
Intermediate Similarity	0.7619	NPC68339
Intermediate Similarity	0.7615	NPC476971
Intermediate Similarity	0.7615	NPC476972
Intermediate Similarity	0.7612	NPC203486
Intermediate Similarity	0.7612	NPC28836
Intermediate Similarity	0.7609	NPC192658
Intermediate Similarity	0.7607	NPC315794
Intermediate Similarity	0.7603	NPC471188
Intermediate Similarity	0.7603	NPC111108
Intermediate Similarity	0.76	NPC473860
Intermediate Similarity	0.7597	NPC471758
Intermediate Similarity	0.7597	NPC284022
Intermediate Similarity	0.7594	NPC238168
Intermediate Similarity	0.7594	NPC237424
Intermediate Similarity	0.7594	NPC233692
Intermediate Similarity	0.7591	NPC87934
Intermediate Similarity	0.7591	NPC90614
Intermediate Similarity	0.7591	NPC100913
Intermediate Similarity	0.7591	NPC275592
Intermediate Similarity	0.7591	NPC162613
Intermediate Similarity	0.7586	NPC60373
Intermediate Similarity	0.7586	NPC154905
Intermediate Similarity	0.7581	NPC137496
Intermediate Similarity	0.7581	NPC247858
Intermediate Similarity	0.7581	NPC154511
Intermediate Similarity	0.7581	NPC474358
Intermediate Similarity	0.7581	NPC474387
Intermediate Similarity	0.7581	NPC257540
Intermediate Similarity	0.7578	NPC255026
Intermediate Similarity	0.7576	NPC147561
Intermediate Similarity	0.7574	NPC39549
Intermediate Similarity	0.7571	NPC472556
Intermediate Similarity	0.7571	NPC96447
Intermediate Similarity	0.7561	NPC221275
Intermediate Similarity	0.7559	NPC328504
Intermediate Similarity	0.7557	NPC471077
Intermediate Similarity	0.7557	NPC230331
Intermediate Similarity	0.7556	NPC11266
Intermediate Similarity	0.7554	NPC91703
Intermediate Similarity	0.7541	NPC42911
Intermediate Similarity	0.7541	NPC153795
Intermediate Similarity	0.7541	NPC290353
Intermediate Similarity	0.7538	NPC476970
Intermediate Similarity	0.7538	NPC275576
Intermediate Similarity	0.7537	NPC472248
Intermediate Similarity	0.7536	NPC266374
Intermediate Similarity	0.7536	NPC291599
Intermediate Similarity	0.7536	NPC242355
Intermediate Similarity	0.7536	NPC97947
Intermediate Similarity	0.7536	NPC87448
Intermediate Similarity	0.7536	NPC41481
Intermediate Similarity	0.7536	NPC224491
Intermediate Similarity	0.7536	NPC16912
Intermediate Similarity	0.7536	NPC118080
Intermediate Similarity	0.7536	NPC472576
Intermediate Similarity	0.7536	NPC27377
Intermediate Similarity	0.7519	NPC470815
Intermediate Similarity	0.7519	NPC196193
Intermediate Similarity	0.7519	NPC472373
Intermediate Similarity	0.7518	NPC9905
Intermediate Similarity	0.75	NPC369
Intermediate Similarity	0.75	NPC293831
Intermediate Similarity	0.75	NPC472551
Intermediate Similarity	0.75	NPC469719
Intermediate Similarity	0.75	NPC475328
Intermediate Similarity	0.75	NPC475122
Intermediate Similarity	0.75	NPC202729
Intermediate Similarity	0.75	NPC34943
Intermediate Similarity	0.75	NPC472545
Intermediate Similarity	0.75	NPC471139
Intermediate Similarity	0.75	NPC93632
Intermediate Similarity	0.7483	NPC475417
Intermediate Similarity	0.7483	NPC475561
Intermediate Similarity	0.7481	NPC169913
Intermediate Similarity	0.7481	NPC311492
Intermediate Similarity	0.748	NPC135467
Intermediate Similarity	0.748	NPC260832
Intermediate Similarity	0.7465	NPC473760
Intermediate Similarity	0.7464	NPC171207
Intermediate Similarity	0.7464	NPC472547
Intermediate Similarity	0.7464	NPC97667
Intermediate Similarity	0.7463	NPC476976
Intermediate Similarity	0.7463	NPC312341
Intermediate Similarity	0.7463	NPC233860
Intermediate Similarity	0.7463	NPC239358
Intermediate Similarity	0.746	NPC48342
Intermediate Similarity	0.746	NPC164649
Intermediate Similarity	0.7447	NPC470159
Intermediate Similarity	0.7447	NPC70403
Intermediate Similarity	0.7447	NPC177940
Intermediate Similarity	0.7447	NPC125882
Intermediate Similarity	0.7447	NPC158663
Intermediate Similarity	0.7447	NPC469349
Intermediate Similarity	0.7447	NPC470157
Intermediate Similarity	0.7447	NPC29704
Intermediate Similarity	0.7447	NPC472572
Intermediate Similarity	0.7447	NPC471104
Intermediate Similarity	0.7447	NPC171525
Intermediate Similarity	0.7447	NPC184817
Intermediate Similarity	0.7447	NPC472575
Intermediate Similarity	0.7447	NPC472568
Intermediate Similarity	0.7447	NPC476973
Intermediate Similarity	0.7447	NPC96903
Intermediate Similarity	0.7447	NPC174982
Intermediate Similarity	0.7447	NPC472571
Intermediate Similarity	0.7447	NPC473088
Intermediate Similarity	0.7447	NPC200471
Intermediate Similarity	0.7445	NPC475373
Intermediate Similarity	0.7445	NPC27721
Intermediate Similarity	0.7444	NPC82712
Intermediate Similarity	0.7442	NPC12016
Intermediate Similarity	0.744	NPC212891
Intermediate Similarity	0.7429	NPC477894
Intermediate Similarity	0.7429	NPC163087
Intermediate Similarity	0.7429	NPC95449
Intermediate Similarity	0.7426	NPC200154
Intermediate Similarity	0.7426	NPC477893
Intermediate Similarity	0.7424	NPC186889
Intermediate Similarity	0.7422	NPC311175
Intermediate Similarity	0.7422	NPC37641
Intermediate Similarity	0.7407	NPC85595
Intermediate Similarity	0.7407	NPC13005
Intermediate Similarity	0.7405	NPC470816
Intermediate Similarity	0.7405	NPC81641
Intermediate Similarity	0.7398	NPC228425
Intermediate Similarity	0.7394	NPC478263
Intermediate Similarity	0.7394	NPC240115
Intermediate Similarity	0.7394	NPC20255
Intermediate Similarity	0.7394	NPC48599
Intermediate Similarity	0.7394	NPC312393
Intermediate Similarity	0.7394	NPC209592
Intermediate Similarity	0.7388	NPC476977
Intermediate Similarity	0.7376	NPC188865
Intermediate Similarity	0.7376	NPC25768
Intermediate Similarity	0.7376	NPC475759
Intermediate Similarity	0.7376	NPC472573
Intermediate Similarity	0.7376	NPC163719
Intermediate Similarity	0.7376	NPC472570
Intermediate Similarity	0.7376	NPC11685
Intermediate Similarity	0.7376	NPC70716
Intermediate Similarity	0.7376	NPC472569
Intermediate Similarity	0.7376	NPC125106
Intermediate Similarity	0.7376	NPC241951
Intermediate Similarity	0.7376	NPC57628
Intermediate Similarity	0.7376	NPC95810
Intermediate Similarity	0.7376	NPC95265
Intermediate Similarity	0.7376	NPC470152

Drug Structure

NPD7741 OpenBabel08211712032D 39 42 0 0 1 0 0 0 0 0999 V2000 -2.3904 1.2044 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 -6.0440 -3.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3009 -2.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 0.3727 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 -5.3249 0.5806 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 -6.6120 -0.5783 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 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 -4.9648 -1.1136 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 1 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 -4.6557 -0.1625 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9429 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2519 -2.2725 0.0000 C 0 0 0 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 6.9282 -0.0000 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 -7.2301 -2.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8992 -1.7373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 22 2 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 26 2 0 0 0 0 11 12 1 0 0 0 0 11 24 2 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 32 1 0 0 0 0 16 23 2 0 0 0 0 16 26 1 0 0 0 0 17 25 1 0 0 0 0 17 27 1 0 0 0 0 18 27 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 1 1 6 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 24 29 1 0 0 0 0 26 31 1 0 0 0 0 27 33 1 6 0 0 0 28 32 1 6 0 0 0 29 32 1 6 0 0 0 30 34 1 1 0 0 0 31 35 1 0 0 0 0 32 5 1 6 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005197
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	494.34
ALogP	0.4006
MLogP	4.54
XLogP	6.812
HDA	4
HBD	3
Rotatable Bonds	14
TPSA	69.92
RO5 Violation	1