Drug Information

Drug ID:  NPD7145
Drug Name:  Doxercalciferol
Molecular Formula:  C28H44O2
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](/C=C/[C@@H](C(C)C)C)C)C)/C1
Standard InCHI:  InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
Standard InCHIKey:  HKXBNHCUPKIYDM-CGMHZMFXSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD7145

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.


  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 0.9467 NPC324772
High Similarity 0.9342 NPC320525
High Similarity 0.9103 NPC320548
High Similarity 0.9028 NPC49422
High Similarity 0.9028 NPC9161
High Similarity 0.8889 NPC167272
High Similarity 0.8889 NPC269877
High Similarity 0.8667 NPC329090
High Similarity 0.8667 NPC27395
High Similarity 0.8553 NPC319090
High Similarity 0.8553 NPC328104
High Similarity 0.85 NPC50964
Intermediate Similarity 0.8442 NPC315261
Intermediate Similarity 0.8395 NPC470384
Intermediate Similarity 0.8375 NPC209620
Intermediate Similarity 0.8375 NPC23852
Intermediate Similarity 0.8375 NPC470383
Intermediate Similarity 0.825 NPC241290
Intermediate Similarity 0.825 NPC164840
Intermediate Similarity 0.825 NPC234193
Intermediate Similarity 0.825 NPC209944
Intermediate Similarity 0.8228 NPC76931
Intermediate Similarity 0.8228 NPC18603
Intermediate Similarity 0.8228 NPC474216
Intermediate Similarity 0.8228 NPC307965
Intermediate Similarity 0.8228 NPC87604
Intermediate Similarity 0.8193 NPC470360
Intermediate Similarity 0.8161 NPC310013
Intermediate Similarity 0.8148 NPC264245
Intermediate Similarity 0.814 NPC11216
Intermediate Similarity 0.814 NPC3345
Intermediate Similarity 0.814 NPC291484
Intermediate Similarity 0.814 NPC80561
Intermediate Similarity 0.814 NPC329596
Intermediate Similarity 0.814 NPC204188
Intermediate Similarity 0.8125 NPC81306
Intermediate Similarity 0.8125 NPC109546
Intermediate Similarity 0.8125 NPC28862
Intermediate Similarity 0.8125 NPC143182
Intermediate Similarity 0.8125 NPC84694
Intermediate Similarity 0.8125 NPC47982
Intermediate Similarity 0.8095 NPC299068
Intermediate Similarity 0.8095 NPC261266
Intermediate Similarity 0.8095 NPC6391
Intermediate Similarity 0.8095 NPC293287
Intermediate Similarity 0.8095 NPC152808
Intermediate Similarity 0.8072 NPC474493
Intermediate Similarity 0.8072 NPC238485
Intermediate Similarity 0.8072 NPC205845
Intermediate Similarity 0.8049 NPC49964
Intermediate Similarity 0.8049 NPC101462
Intermediate Similarity 0.8046 NPC41554
Intermediate Similarity 0.8046 NPC97404
Intermediate Similarity 0.8025 NPC26117
Intermediate Similarity 0.8023 NPC470361
Intermediate Similarity 0.8 NPC473943
Intermediate Similarity 0.7975 NPC113733
Intermediate Similarity 0.7975 NPC107059
Intermediate Similarity 0.7975 NPC321381
Intermediate Similarity 0.7975 NPC321016
Intermediate Similarity 0.7975 NPC244488
Intermediate Similarity 0.7975 NPC247325
Intermediate Similarity 0.7952 NPC113978
Intermediate Similarity 0.7949 NPC306727
Intermediate Similarity 0.7927 NPC249423
Intermediate Similarity 0.7927 NPC47761
Intermediate Similarity 0.7901 NPC30986
Intermediate Similarity 0.7901 NPC209430
Intermediate Similarity 0.7875 NPC318495
Intermediate Similarity 0.7875 NPC31037
Intermediate Similarity 0.7875 NPC155986
Intermediate Similarity 0.7875 NPC198968
Intermediate Similarity 0.7857 NPC231310
Intermediate Similarity 0.7857 NPC185568
Intermediate Similarity 0.7848 NPC134847
Intermediate Similarity 0.7848 NPC313179
Intermediate Similarity 0.7848 NPC304309
Intermediate Similarity 0.7848 NPC136188
Intermediate Similarity 0.7848 NPC22105
Intermediate Similarity 0.7848 NPC171148
Intermediate Similarity 0.7848 NPC471468
Intermediate Similarity 0.7848 NPC162742
Intermediate Similarity 0.7848 NPC69383
Intermediate Similarity 0.7848 NPC230301
Intermediate Similarity 0.7848 NPC288035
Intermediate Similarity 0.7848 NPC28657
Intermediate Similarity 0.7848 NPC285893
Intermediate Similarity 0.7831 NPC218616
Intermediate Similarity 0.7831 NPC1272
Intermediate Similarity 0.7831 NPC189972
Intermediate Similarity 0.7831 NPC202389
Intermediate Similarity 0.7831 NPC470614
Intermediate Similarity 0.7831 NPC296701
Intermediate Similarity 0.7821 NPC68443
Intermediate Similarity 0.7821 NPC474140
Intermediate Similarity 0.7816 NPC101886
Intermediate Similarity 0.7805 NPC96362
Intermediate Similarity 0.7792 NPC189745
Intermediate Similarity 0.7791 NPC149224
Intermediate Similarity 0.7791 NPC475313
Intermediate Similarity 0.7778 NPC477522
Intermediate Similarity 0.7778 NPC477514
Intermediate Similarity 0.7765 NPC266511
Intermediate Similarity 0.7765 NPC274448
Intermediate Similarity 0.7763 NPC160209
Intermediate Similarity 0.775 NPC300324
Intermediate Similarity 0.775 NPC240604
Intermediate Similarity 0.775 NPC253190
Intermediate Similarity 0.775 NPC134330
Intermediate Similarity 0.775 NPC129165
Intermediate Similarity 0.7738 NPC474634
Intermediate Similarity 0.7738 NPC317458
Intermediate Similarity 0.7738 NPC477818
Intermediate Similarity 0.7738 NPC475789
Intermediate Similarity 0.7733 NPC149680
Intermediate Similarity 0.7727 NPC295668
Intermediate Similarity 0.7727 NPC14380
Intermediate Similarity 0.7727 NPC192437
Intermediate Similarity 0.7727 NPC470390
Intermediate Similarity 0.7727 NPC270511
Intermediate Similarity 0.7727 NPC245410
Intermediate Similarity 0.7722 NPC469534
Intermediate Similarity 0.7722 NPC471797
Intermediate Similarity 0.7722 NPC469533
Intermediate Similarity 0.7722 NPC469593
Intermediate Similarity 0.7711 NPC476646
Intermediate Similarity 0.7711 NPC474752
Intermediate Similarity 0.7711 NPC474759
Intermediate Similarity 0.7711 NPC7505
Intermediate Similarity 0.7711 NPC474683
Intermediate Similarity 0.7711 NPC474731
Intermediate Similarity 0.7711 NPC82986
Intermediate Similarity 0.7703 NPC309300
Intermediate Similarity 0.7701 NPC470542
Intermediate Similarity 0.7701 NPC133588
Intermediate Similarity 0.7701 NPC474668
Intermediate Similarity 0.7701 NPC212596
Intermediate Similarity 0.7701 NPC4574
Intermediate Similarity 0.7701 NPC2158
Intermediate Similarity 0.7692 NPC288970
Intermediate Similarity 0.7692 NPC242001
Intermediate Similarity 0.7683 NPC472463
Intermediate Similarity 0.7683 NPC328714
Intermediate Similarity 0.7674 NPC6605
Intermediate Similarity 0.7674 NPC201273
Intermediate Similarity 0.7674 NPC71520
Intermediate Similarity 0.7674 NPC139724
Intermediate Similarity 0.7674 NPC269058
Intermediate Similarity 0.7667 NPC65402
Intermediate Similarity 0.7667 NPC209662
Intermediate Similarity 0.7667 NPC144202
Intermediate Similarity 0.7667 NPC127718
Intermediate Similarity 0.7667 NPC477605
Intermediate Similarity 0.7654 NPC471798
Intermediate Similarity 0.7654 NPC91594
Intermediate Similarity 0.7654 NPC34019
Intermediate Similarity 0.7647 NPC124172
Intermediate Similarity 0.7647 NPC475798
Intermediate Similarity 0.7647 NPC209802
Intermediate Similarity 0.7647 NPC127606
Intermediate Similarity 0.764 NPC275671
Intermediate Similarity 0.7632 NPC69649
Intermediate Similarity 0.7632 NPC68703
Intermediate Similarity 0.7625 NPC257347
Intermediate Similarity 0.7625 NPC471723
Intermediate Similarity 0.7625 NPC103822
Intermediate Similarity 0.7625 NPC32832
Intermediate Similarity 0.7625 NPC141071
Intermediate Similarity 0.7619 NPC201852
Intermediate Similarity 0.7619 NPC87489
Intermediate Similarity 0.7619 NPC248886
Intermediate Similarity 0.76 NPC19569
Intermediate Similarity 0.7595 NPC471799
Intermediate Similarity 0.7586 NPC271967
Intermediate Similarity 0.7586 NPC304083
Intermediate Similarity 0.7582 NPC8774
Intermediate Similarity 0.7564 NPC145498
Intermediate Similarity 0.7564 NPC34834
Intermediate Similarity 0.7561 NPC31828
Intermediate Similarity 0.7561 NPC83351
Intermediate Similarity 0.7561 NPC148977
Intermediate Similarity 0.7561 NPC6978
Intermediate Similarity 0.7561 NPC138621
Intermediate Similarity 0.7561 NPC167891
Intermediate Similarity 0.7561 NPC205455
Intermediate Similarity 0.7561 NPC186191
Intermediate Similarity 0.7561 NPC167037
Intermediate Similarity 0.7561 NPC275910
Intermediate Similarity 0.7561 NPC244385
Intermediate Similarity 0.7561 NPC285761
Intermediate Similarity 0.7558 NPC157257
Intermediate Similarity 0.7556 NPC27531
Intermediate Similarity 0.7532 NPC167527
Intermediate Similarity 0.7532 NPC224532
Intermediate Similarity 0.7531 NPC470362
Intermediate Similarity 0.7531 NPC189883
Intermediate Similarity 0.7531 NPC63958
Intermediate Similarity 0.7531 NPC237460
Intermediate Similarity 0.7531 NPC96319
Intermediate Similarity 0.7531 NPC265588

Drug Structure

External Identifiers

TTD   DCL000782
DrugBank   DB06410
ChEMBL   CHEMBL1200810
IUPHAR/BPS   2790
PharmaGKB  
KEGG Drug   D01009
PubChem CID   5281107
ChEBI   4712
CAS Number  54573-75-0

Drug Properties

Molecular Weight  412.33
ALogP  1.5718
MLogP  4.32
XLogP  8.694
HDA  2
HBD  2
Rotatable Bonds  12
TPSA  40.46
RO5 Violation  1