Drug Information

Drug ID:  NPD5776
Drug Name:  Becocalcidiol
Molecular Formula:  C23H36O2
Canonical SMILES:  CC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C1C[C@@H](O)C(=C)[C@@H](C1)O)C
Standard InCHI:  InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1
Standard InCHIKey:  QSLUXQQUPXBIHH-YHSKWIAJSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5776

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 0.9595 NPC324772
High Similarity 0.9467 NPC320525
High Similarity 0.9221 NPC320548
High Similarity 0.9014 NPC269877
High Similarity 0.9014 NPC167272
High Similarity 0.8889 NPC49422
High Similarity 0.8889 NPC9161
High Similarity 0.8784 NPC27395
High Similarity 0.8784 NPC329090
High Similarity 0.8667 NPC319090
High Similarity 0.8667 NPC328104
High Similarity 0.8553 NPC315261
Intermediate Similarity 0.8481 NPC470383
Intermediate Similarity 0.8481 NPC209620
Intermediate Similarity 0.8481 NPC23852
Intermediate Similarity 0.8375 NPC50964
Intermediate Similarity 0.8333 NPC87604
Intermediate Similarity 0.8333 NPC474216
Intermediate Similarity 0.8272 NPC470384
Intermediate Similarity 0.8228 NPC47982
Intermediate Similarity 0.8228 NPC109546
Intermediate Similarity 0.8228 NPC143182
Intermediate Similarity 0.8228 NPC84694
Intermediate Similarity 0.8228 NPC28862
Intermediate Similarity 0.8228 NPC81306
Intermediate Similarity 0.8193 NPC152808
Intermediate Similarity 0.8193 NPC293287
Intermediate Similarity 0.8193 NPC6391
Intermediate Similarity 0.8148 NPC101462
Intermediate Similarity 0.8125 NPC164840
Intermediate Similarity 0.8125 NPC241290
Intermediate Similarity 0.8125 NPC209944
Intermediate Similarity 0.8125 NPC26117
Intermediate Similarity 0.8125 NPC234193
Intermediate Similarity 0.8118 NPC470361
Intermediate Similarity 0.8101 NPC76931
Intermediate Similarity 0.8101 NPC307965
Intermediate Similarity 0.8101 NPC473943
Intermediate Similarity 0.8101 NPC18603
Intermediate Similarity 0.8077 NPC247325
Intermediate Similarity 0.8077 NPC321381
Intermediate Similarity 0.8077 NPC107059
Intermediate Similarity 0.8077 NPC321016
Intermediate Similarity 0.8077 NPC244488
Intermediate Similarity 0.8072 NPC470360
Intermediate Similarity 0.8052 NPC306727
Intermediate Similarity 0.8049 NPC113978
Intermediate Similarity 0.8046 NPC310013
Intermediate Similarity 0.8025 NPC264245
Intermediate Similarity 0.8023 NPC329596
Intermediate Similarity 0.8023 NPC3345
Intermediate Similarity 0.8023 NPC11216
Intermediate Similarity 0.8023 NPC291484
Intermediate Similarity 0.8023 NPC204188
Intermediate Similarity 0.8023 NPC80561
Intermediate Similarity 0.8 NPC30986
Intermediate Similarity 0.8 NPC209430
Intermediate Similarity 0.7976 NPC261266
Intermediate Similarity 0.7976 NPC299068
Intermediate Similarity 0.7975 NPC31037
Intermediate Similarity 0.7975 NPC155986
Intermediate Similarity 0.7975 NPC198968
Intermediate Similarity 0.7975 NPC318495
Intermediate Similarity 0.7952 NPC474493
Intermediate Similarity 0.7952 NPC238485
Intermediate Similarity 0.7952 NPC205845
Intermediate Similarity 0.7952 NPC185568
Intermediate Similarity 0.7949 NPC134847
Intermediate Similarity 0.7949 NPC304309
Intermediate Similarity 0.7949 NPC288035
Intermediate Similarity 0.7949 NPC136188
Intermediate Similarity 0.7949 NPC22105
Intermediate Similarity 0.7949 NPC162742
Intermediate Similarity 0.7949 NPC285893
Intermediate Similarity 0.7949 NPC28657
Intermediate Similarity 0.7949 NPC230301
Intermediate Similarity 0.7931 NPC41554
Intermediate Similarity 0.7931 NPC97404
Intermediate Similarity 0.7927 NPC189972
Intermediate Similarity 0.7927 NPC49964
Intermediate Similarity 0.7927 NPC1272
Intermediate Similarity 0.7927 NPC202389
Intermediate Similarity 0.7927 NPC470614
Intermediate Similarity 0.7922 NPC474140
Intermediate Similarity 0.7895 NPC189745
Intermediate Similarity 0.7882 NPC475313
Intermediate Similarity 0.7875 NPC477522
Intermediate Similarity 0.7875 NPC477514
Intermediate Similarity 0.7867 NPC160209
Intermediate Similarity 0.7857 NPC266511
Intermediate Similarity 0.7848 NPC240604
Intermediate Similarity 0.7848 NPC300324
Intermediate Similarity 0.7848 NPC113733
Intermediate Similarity 0.7831 NPC317458
Intermediate Similarity 0.7831 NPC474634
Intermediate Similarity 0.7831 NPC475789
Intermediate Similarity 0.7821 NPC469533
Intermediate Similarity 0.7821 NPC469534
Intermediate Similarity 0.7821 NPC469593
Intermediate Similarity 0.7808 NPC309300
Intermediate Similarity 0.7805 NPC474683
Intermediate Similarity 0.7805 NPC474752
Intermediate Similarity 0.7805 NPC82986
Intermediate Similarity 0.7805 NPC249423
Intermediate Similarity 0.7805 NPC47761
Intermediate Similarity 0.7805 NPC474759
Intermediate Similarity 0.7805 NPC7505
Intermediate Similarity 0.7805 NPC474731
Intermediate Similarity 0.7791 NPC470542
Intermediate Similarity 0.7791 NPC2158
Intermediate Similarity 0.7791 NPC474668
Intermediate Similarity 0.7778 NPC472463
Intermediate Similarity 0.7778 NPC328714
Intermediate Similarity 0.7765 NPC269058
Intermediate Similarity 0.7765 NPC201273
Intermediate Similarity 0.7765 NPC71520
Intermediate Similarity 0.7753 NPC477605
Intermediate Similarity 0.775 NPC34019
Intermediate Similarity 0.7738 NPC209802
Intermediate Similarity 0.7738 NPC124172
Intermediate Similarity 0.7738 NPC231310
Intermediate Similarity 0.7733 NPC68703
Intermediate Similarity 0.7733 NPC69649
Intermediate Similarity 0.7722 NPC32832
Intermediate Similarity 0.7722 NPC69383
Intermediate Similarity 0.7722 NPC471468
Intermediate Similarity 0.7722 NPC257347
Intermediate Similarity 0.7722 NPC141071
Intermediate Similarity 0.7722 NPC171148
Intermediate Similarity 0.7722 NPC313179
Intermediate Similarity 0.7722 NPC471723
Intermediate Similarity 0.7711 NPC201852
Intermediate Similarity 0.7711 NPC218616
Intermediate Similarity 0.7711 NPC296701
Intermediate Similarity 0.7711 NPC248886
Intermediate Similarity 0.7703 NPC19569
Intermediate Similarity 0.7701 NPC101886
Intermediate Similarity 0.7692 NPC68443
Intermediate Similarity 0.7683 NPC96362
Intermediate Similarity 0.7674 NPC149224
Intermediate Similarity 0.7674 NPC271967
Intermediate Similarity 0.7662 NPC34834
Intermediate Similarity 0.7654 NPC205455
Intermediate Similarity 0.7654 NPC186191
Intermediate Similarity 0.7654 NPC285761
Intermediate Similarity 0.7654 NPC167037
Intermediate Similarity 0.7654 NPC31828
Intermediate Similarity 0.7654 NPC244385
Intermediate Similarity 0.7654 NPC138621
Intermediate Similarity 0.7654 NPC275910
Intermediate Similarity 0.7654 NPC6978
Intermediate Similarity 0.7647 NPC274448
Intermediate Similarity 0.7632 NPC167527
Intermediate Similarity 0.7632 NPC224532
Intermediate Similarity 0.7625 NPC134330
Intermediate Similarity 0.7625 NPC129165
Intermediate Similarity 0.7625 NPC253190
Intermediate Similarity 0.7625 NPC237460
Intermediate Similarity 0.7625 NPC189883
Intermediate Similarity 0.7625 NPC96319
Intermediate Similarity 0.7619 NPC110778
Intermediate Similarity 0.7619 NPC477818
Intermediate Similarity 0.7614 NPC270511
Intermediate Similarity 0.7614 NPC245410
Intermediate Similarity 0.7614 NPC470390
Intermediate Similarity 0.7614 NPC14380
Intermediate Similarity 0.7614 NPC192437
Intermediate Similarity 0.7614 NPC295668
Intermediate Similarity 0.76 NPC149680
Intermediate Similarity 0.7595 NPC471797
Intermediate Similarity 0.759 NPC476646
Intermediate Similarity 0.759 NPC474531
Intermediate Similarity 0.7586 NPC133588
Intermediate Similarity 0.7586 NPC67872
Intermediate Similarity 0.7586 NPC280556
Intermediate Similarity 0.7586 NPC4574
Intermediate Similarity 0.7586 NPC212596
Intermediate Similarity 0.7582 NPC288970
Intermediate Similarity 0.7564 NPC242001
Intermediate Similarity 0.7564 NPC471662
Intermediate Similarity 0.7564 NPC469343
Intermediate Similarity 0.7561 NPC472742
Intermediate Similarity 0.7561 NPC475727
Intermediate Similarity 0.7561 NPC116119
Intermediate Similarity 0.7561 NPC476316
Intermediate Similarity 0.7561 NPC273410
Intermediate Similarity 0.7561 NPC1319
Intermediate Similarity 0.7561 NPC80297
Intermediate Similarity 0.7561 NPC80530
Intermediate Similarity 0.7558 NPC24277
Intermediate Similarity 0.7558 NPC94462
Intermediate Similarity 0.7558 NPC139724
Intermediate Similarity 0.7558 NPC6605
Intermediate Similarity 0.7556 NPC144202
Intermediate Similarity 0.7556 NPC209662
Intermediate Similarity 0.7556 NPC127718
Intermediate Similarity 0.7556 NPC65402
Intermediate Similarity 0.7531 NPC214570
Intermediate Similarity 0.7531 NPC471798
Intermediate Similarity 0.7531 NPC91594

Drug Structure

External Identifiers

TTD  
DrugBank   DB04891
ChEMBL   CHEMBL2104955
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  524067-21-8

Drug Properties

Molecular Weight  344.27
ALogP  0.5114
MLogP  3.77
XLogP  6.029
HDA  2
HBD  2
Rotatable Bonds  8
TPSA  40.46
RO5 Violation  1