NPASS drugs

Drug Information

Drug ID:	NPD6932
Drug Name:	Paricalcitol
Molecular Formula:	C27H44O3
Canonical SMILES:	O[C@H]1C[C@H](O)CC(=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(O)(C)C)C)C)C)C1
Standard InCHI:	InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1
Standard InCHIKey:	BPKAHTKRCLCHEA-UBFJEZKGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6932

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	88
0.1-0.2	678
0.2-0.3	3301
0.3-0.4	10226
0.4-0.5	7861
0.5-0.6	5586
0.6-0.7	2639
0.7-0.8	466
0.8-0.85	33
0.85-0.9	4
0.9-0.95	8
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	0.9333	NPC324772
High Similarity	0.9211	NPC320525
High Similarity	0.9155	NPC49422
High Similarity	0.9155	NPC9161
High Similarity	0.9041	NPC329090
High Similarity	0.9041	NPC27395
High Similarity	0.9014	NPC269877
High Similarity	0.9014	NPC167272
High Similarity	0.8974	NPC320548
High Similarity	0.8919	NPC319090
High Similarity	0.8919	NPC328104
High Similarity	0.88	NPC315261
Intermediate Similarity	0.8481	NPC470383
Intermediate Similarity	0.8395	NPC474493
Intermediate Similarity	0.8333	NPC87604
Intermediate Similarity	0.8333	NPC76931
Intermediate Similarity	0.8333	NPC307965
Intermediate Similarity	0.8333	NPC18603
Intermediate Similarity	0.8205	NPC318495
Intermediate Similarity	0.8205	NPC155986
Intermediate Similarity	0.8205	NPC198968
Intermediate Similarity	0.8148	NPC50964
Intermediate Similarity	0.8125	NPC164840
Intermediate Similarity	0.8125	NPC26117
Intermediate Similarity	0.8125	NPC209944
Intermediate Similarity	0.8125	NPC241290
Intermediate Similarity	0.8077	NPC113733
Intermediate Similarity	0.8077	NPC321381
Intermediate Similarity	0.8077	NPC321016
Intermediate Similarity	0.8077	NPC107059
Intermediate Similarity	0.8072	NPC470360
Intermediate Similarity	0.8049	NPC470384
Intermediate Similarity	0.8049	NPC113978
Intermediate Similarity	0.8046	NPC310013
Intermediate Similarity	0.8025	NPC209620
Intermediate Similarity	0.8025	NPC23852
Intermediate Similarity	0.8025	NPC47761
Intermediate Similarity	0.8025	NPC264245
Intermediate Similarity	0.8023	NPC329596
Intermediate Similarity	0.8023	NPC3345
Intermediate Similarity	0.8023	NPC80561
Intermediate Similarity	0.8023	NPC11216
Intermediate Similarity	0.8023	NPC204188
Intermediate Similarity	0.8023	NPC291484
Intermediate Similarity	0.8	NPC328714
Intermediate Similarity	0.7976	NPC152808
Intermediate Similarity	0.7976	NPC6391
Intermediate Similarity	0.7976	NPC261266
Intermediate Similarity	0.7976	NPC6605
Intermediate Similarity	0.7976	NPC293287
Intermediate Similarity	0.7976	NPC299068
Intermediate Similarity	0.7976	NPC201273
Intermediate Similarity	0.7952	NPC238485
Intermediate Similarity	0.7952	NPC205845
Intermediate Similarity	0.7949	NPC134847
Intermediate Similarity	0.7949	NPC304309
Intermediate Similarity	0.7949	NPC288035
Intermediate Similarity	0.7949	NPC22105
Intermediate Similarity	0.7949	NPC136188
Intermediate Similarity	0.7949	NPC162742
Intermediate Similarity	0.7949	NPC471468
Intermediate Similarity	0.7949	NPC28657
Intermediate Similarity	0.7949	NPC230301
Intermediate Similarity	0.7949	NPC285893
Intermediate Similarity	0.7931	NPC41554
Intermediate Similarity	0.7931	NPC97404
Intermediate Similarity	0.7927	NPC49964
Intermediate Similarity	0.7927	NPC470614
Intermediate Similarity	0.7927	NPC1272
Intermediate Similarity	0.7922	NPC68443
Intermediate Similarity	0.7922	NPC474140
Intermediate Similarity	0.7907	NPC101886
Intermediate Similarity	0.7907	NPC470361
Intermediate Similarity	0.7901	NPC234193
Intermediate Similarity	0.7882	NPC475313
Intermediate Similarity	0.7875	NPC31828
Intermediate Similarity	0.7875	NPC285761
Intermediate Similarity	0.7875	NPC474216
Intermediate Similarity	0.7875	NPC477522
Intermediate Similarity	0.7875	NPC473943
Intermediate Similarity	0.7867	NPC160209
Intermediate Similarity	0.7848	NPC240604
Intermediate Similarity	0.7848	NPC129165
Intermediate Similarity	0.7848	NPC300324
Intermediate Similarity	0.7848	NPC134330
Intermediate Similarity	0.7848	NPC63958
Intermediate Similarity	0.7838	NPC149680
Intermediate Similarity	0.7831	NPC477818
Intermediate Similarity	0.7821	NPC471797
Intermediate Similarity	0.7816	NPC245410
Intermediate Similarity	0.7816	NPC475751
Intermediate Similarity	0.7816	NPC270511
Intermediate Similarity	0.7816	NPC473956
Intermediate Similarity	0.7816	NPC14380
Intermediate Similarity	0.7816	NPC470390
Intermediate Similarity	0.7816	NPC192437
Intermediate Similarity	0.7805	NPC249423
Intermediate Similarity	0.7792	NPC242001
Intermediate Similarity	0.7791	NPC212596
Intermediate Similarity	0.7791	NPC470542
Intermediate Similarity	0.7791	NPC2158
Intermediate Similarity	0.7791	NPC4574
Intermediate Similarity	0.7778	NPC84694
Intermediate Similarity	0.7778	NPC143182
Intermediate Similarity	0.7778	NPC472463
Intermediate Similarity	0.7778	NPC81306
Intermediate Similarity	0.7778	NPC28862
Intermediate Similarity	0.7778	NPC80530
Intermediate Similarity	0.7778	NPC273410
Intermediate Similarity	0.7778	NPC47982
Intermediate Similarity	0.7778	NPC109546
Intermediate Similarity	0.7765	NPC269058
Intermediate Similarity	0.7765	NPC94462
Intermediate Similarity	0.7765	NPC71520
Intermediate Similarity	0.7753	NPC127718
Intermediate Similarity	0.7753	NPC209662
Intermediate Similarity	0.7753	NPC65402
Intermediate Similarity	0.775	NPC34019
Intermediate Similarity	0.775	NPC31037
Intermediate Similarity	0.775	NPC471798
Intermediate Similarity	0.7738	NPC209802
Intermediate Similarity	0.7738	NPC124172
Intermediate Similarity	0.7738	NPC127606
Intermediate Similarity	0.7738	NPC475798
Intermediate Similarity	0.7738	NPC231310
Intermediate Similarity	0.7722	NPC141071
Intermediate Similarity	0.7722	NPC471723
Intermediate Similarity	0.7722	NPC257347
Intermediate Similarity	0.7722	NPC103822
Intermediate Similarity	0.7711	NPC201852
Intermediate Similarity	0.7711	NPC30166
Intermediate Similarity	0.7711	NPC296701
Intermediate Similarity	0.7711	NPC248886
Intermediate Similarity	0.7711	NPC101462
Intermediate Similarity	0.7711	NPC218616
Intermediate Similarity	0.7701	NPC109744
Intermediate Similarity	0.7692	NPC471799
Intermediate Similarity	0.7683	NPC236237
Intermediate Similarity	0.7683	NPC322313
Intermediate Similarity	0.7683	NPC13554
Intermediate Similarity	0.7683	NPC102253
Intermediate Similarity	0.7674	NPC149224
Intermediate Similarity	0.7674	NPC271967
Intermediate Similarity	0.7674	NPC304083
Intermediate Similarity	0.7667	NPC8774
Intermediate Similarity	0.7662	NPC475728
Intermediate Similarity	0.7662	NPC470041
Intermediate Similarity	0.7662	NPC145498
Intermediate Similarity	0.7654	NPC205455
Intermediate Similarity	0.7654	NPC186191
Intermediate Similarity	0.7654	NPC477514
Intermediate Similarity	0.7654	NPC167037
Intermediate Similarity	0.7654	NPC138621
Intermediate Similarity	0.7654	NPC275910
Intermediate Similarity	0.7654	NPC148977
Intermediate Similarity	0.7654	NPC6978
Intermediate Similarity	0.7654	NPC244385
Intermediate Similarity	0.7647	NPC474189
Intermediate Similarity	0.7647	NPC474349
Intermediate Similarity	0.7647	NPC157257
Intermediate Similarity	0.7647	NPC274448
Intermediate Similarity	0.7647	NPC280203
Intermediate Similarity	0.7625	NPC247325
Intermediate Similarity	0.7625	NPC96319
Intermediate Similarity	0.7625	NPC244488
Intermediate Similarity	0.7625	NPC189883
Intermediate Similarity	0.7625	NPC237460
Intermediate Similarity	0.7625	NPC470362
Intermediate Similarity	0.7619	NPC475789
Intermediate Similarity	0.7619	NPC474634
Intermediate Similarity	0.7619	NPC193870
Intermediate Similarity	0.7619	NPC141941
Intermediate Similarity	0.7619	NPC110778
Intermediate Similarity	0.7619	NPC232023
Intermediate Similarity	0.7614	NPC295668
Intermediate Similarity	0.7609	NPC191565
Intermediate Similarity	0.76	NPC250977
Intermediate Similarity	0.7595	NPC306727
Intermediate Similarity	0.7595	NPC243342
Intermediate Similarity	0.7595	NPC91858
Intermediate Similarity	0.7595	NPC477138
Intermediate Similarity	0.759	NPC474759
Intermediate Similarity	0.759	NPC6707
Intermediate Similarity	0.759	NPC7505
Intermediate Similarity	0.759	NPC82986
Intermediate Similarity	0.759	NPC474731
Intermediate Similarity	0.759	NPC474683
Intermediate Similarity	0.759	NPC474531
Intermediate Similarity	0.759	NPC474752
Intermediate Similarity	0.7586	NPC475664
Intermediate Similarity	0.7586	NPC133588
Intermediate Similarity	0.7586	NPC474668
Intermediate Similarity	0.7586	NPC475605
Intermediate Similarity	0.7582	NPC227583
Intermediate Similarity	0.7582	NPC288970
Intermediate Similarity	0.7582	NPC12103
Intermediate Similarity	0.7582	NPC98457
Intermediate Similarity	0.7564	NPC167706
Intermediate Similarity	0.7561	NPC30986
Intermediate Similarity	0.7561	NPC475727

Drug Structure

NPD6932 OpenBabel08211710072D 33 35 0 0 1 0 0 0 0 0999 V2000 -2.2382 -1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -3.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -5.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4909 -4.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 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 2.5981 1.5000 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2308 -3.6974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 3.4641 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5398 -4.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -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 0.1293 -5.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 -6.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 2 3 0 0 0 11 21 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 1 1 1 0 0 0 18 24 1 0 0 0 0 19 2 1 6 0 0 0 19 26 1 0 0 0 0 21 25 1 0 0 0 0 22 28 1 6 0 0 0 23 29 1 1 0 0 0 24 27 1 1 0 0 0 25 27 1 1 0 0 0 26 30 1 0 0 0 0 27 5 1 1 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000211
DrugBank	DB00910
ChEMBL	CHEMBL1200622
IUPHAR/BPS	2791
PharmaGKB	PA450798
KEGG Drug	D00930
PubChem CID	5281104
ChEBI	7931
CAS Number	131918-61-1

Drug Properties

Molecular Weight	416.33
ALogP	0.6832
MLogP	4.1
XLogP	6.14
HDA	3
HBD	3
Rotatable Bonds	13
TPSA	60.69
RO5 Violation	1