Natural Product: NPC21216

Natural Product ID:  NPC21216
Common Name:   Estrone Sulfuric Acid
IUPAC Name:   [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Synonyms:   Estrone Sulphate
Molecular Formula:   C18H22O5S
Standard InCHIKey:  JKKFKPJIXZFSSB-CBZIJGRNSA-N
Standard InCHI:  InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
Canonical SMILES:  O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota PMID[15356081]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[263338]
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[263338]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[23717534]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1731 Individual Protein Steryl-sulfatase Homo sapiens Ki = 60000 nM 14684318
NPT1731 Individual Protein Steryl-sulfatase Homo sapiens Inhibition = 12 % 11087571
NPT1731 Individual Protein Steryl-sulfatase Homo sapiens IC50 = 7600 nM 11087571
NPT1731 Individual Protein Steryl-sulfatase Homo sapiens IC50 = 7600 nM 9873454
NPT1732 Protein Family Estrogen receptor Rattus norvegicus ED50 = 0.16 mg/kg/day 15713407
NPT661 Individual Protein Solute carrier family 22 member 6 Mus musculus Ki = 204173.79 nM 17553798
NPT661 Individual Protein Solute carrier family 22 member 6 Mus musculus Ki = 203000 nM 17553798
NPT662 Individual Protein Solute carrier family 22 member 20 Mus musculus Ki = 57543.99 nM 17553798
NPT662 Individual Protein Solute carrier family 22 member 20 Mus musculus Ki = 58000 nM 17553798
NPT612 Individual Protein Canalicular multispecific organic anion transporter 1 Homo sapiens Activity = 300 % 18457386
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IZ = 0 mm 20739103
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT752 Individual Protein Solute carrier organic anion transporter family member 1A1 Rattus norvegicus Activity = 10 % 8786566
NPT877 Individual Protein Solute carrier family 22 member 8 Mus musculus Activity = 11.4 % 14762099
NPT752 Individual Protein Solute carrier organic anion transporter family member 1A1 Rattus norvegicus Activity = 20 % 9794920
NPT1739 Individual Protein Canalicular multispecific organic anion transporter 2 Rattus norvegicus Activity = 33.3 % 10329726
NPT667 Individual Protein Solute carrier family 22 member 8 Rattus norvegicus Activity = 4.35 % 12679720
NPT1740 Individual Protein Putative organic anion transporter 5 Mus musculus Activity = 5 % 15068970
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Activity = 50 % 12906759
NPT1733 Individual Protein Solute carrier organic anion transporter family member 1A2 Homo sapiens Inhibition = 82.3 % 9539145
NPT1028 Individual Protein Multidrug resistance-associated protein 4 Homo sapiens IC50 = 45000 nM 12523936
NPT1028 Individual Protein Multidrug resistance-associated protein 4 Homo sapiens IC50 = 95000 nM 12523936
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Ki = 45.8 nM 11683238
NPT1594 Individual Protein Multidrug resistance-associated protein 1 Homo sapiens Ki = 450 nM 11102445
NPT752 Individual Protein Solute carrier organic anion transporter family member 1A1 Rattus norvegicus Ki = 1300 nM 8779894
NPT1744 Individual Protein Solute carrier organic anion transporter family member 1C1 Mus musculus Ki = 53100 nM 15166123
NPT667 Individual Protein Solute carrier family 22 member 8 Rattus norvegicus Ki = 9100 nM 11961115
NPT622 Individual Protein Solute carrier organic anion transporter family member 2B1 Homo sapiens Inhibition = 20.8 % 22541068
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 10.1 % 22541068
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 98.1 % 22541068
NPT2 Others Unspecified IC50 = 121000 nM 24424130
NPT2 Others Unspecified Inhibition = 52 % 24424130
NPT2 Others Unspecified Ratio = 128 % 21447733
NPT2 Others Unspecified Ratio = 62.2 21447733
NPT2 Others Unspecified Ratio = 21 % 21447733
NPT2 Others Unspecified Ratio = 10.2 21447733
NPT2 Others Unspecified Ratio = 90 % 21447733
NPT2 Others Unspecified Ratio = 43.6 21447733
NPT2 Others Unspecified Ratio = 48.5 21447733
NPT2 Others Unspecified Ratio = 2.8 23396419
NPT2 Others Unspecified Ratio = 4.2 23396419
NPT669 Individual Protein Solute carrier family 22 member 8 Homo sapiens Ratio = 26 uL/min 22190696
NPT669 Individual Protein Solute carrier family 22 member 8 Homo sapiens FC = 17 22190696
NPT622 Individual Protein Solute carrier organic anion transporter family member 2B1 Homo sapiens Ratio = 50 20926619
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Ratio = 2.2 20926619
NPT622 Individual Protein Solute carrier organic anion transporter family member 2B1 Homo sapiens Ratio = 44 20926619
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Ratio = 6.7 20926619

  Similar Natural Products in NPASS

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

●  The left chart: Distribution of similarity level between NPC21216 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9231 High Similarity NPC190501
0.9231 High Similarity NPC318552
0.8824 High Similarity NPC258366
0.8824 High Similarity NPC473974
0.8824 High Similarity NPC31296
0.8824 High Similarity NPC79933
0.8699 High Similarity NPC15127
0.8667 High Similarity NPC42657
0.864 High Similarity NPC262936
0.864 High Similarity NPC30491
0.8525 High Similarity NPC32322
0.8525 High Similarity NPC259703
0.8462 Intermediate Similarity NPC322753
0.8387 Intermediate Similarity NPC176208
0.832 Intermediate Similarity NPC471187
0.832 Intermediate Similarity NPC198014
0.8306 Intermediate Similarity NPC253627
0.8306 Intermediate Similarity NPC162935
0.8306 Intermediate Similarity NPC249340
0.8306 Intermediate Similarity NPC154696
0.8268 Intermediate Similarity NPC269598
0.8254 Intermediate Similarity NPC181334
0.824 Intermediate Similarity NPC11250
0.8226 Intermediate Similarity NPC241001
0.8189 Intermediate Similarity NPC87985
0.813 Intermediate Similarity NPC48342
0.813 Intermediate Similarity NPC164649
0.811 Intermediate Similarity NPC75432
0.8095 Intermediate Similarity NPC121168
0.8077 Intermediate Similarity NPC276238
0.8062 Intermediate Similarity NPC176130
0.8062 Intermediate Similarity NPC78364
0.8062 Intermediate Similarity NPC84672
0.8062 Intermediate Similarity NPC69424
0.8051 Intermediate Similarity NPC11554
0.8047 Intermediate Similarity NPC137750
0.8 Intermediate Similarity NPC99734
0.7985 Intermediate Similarity NPC252343
0.7984 Intermediate Similarity NPC71610
0.7967 Intermediate Similarity NPC33900
0.7937 Intermediate Similarity NPC328504
0.7937 Intermediate Similarity NPC164852
0.7923 Intermediate Similarity NPC72667
0.7917 Intermediate Similarity NPC141782
0.7886 Intermediate Similarity NPC469719
0.7879 Intermediate Similarity NPC108129
0.7874 Intermediate Similarity NPC77569
0.7874 Intermediate Similarity NPC142198
0.7857 Intermediate Similarity NPC478121
0.7852 Intermediate Similarity NPC477596
0.7851 Intermediate Similarity NPC260323
0.7851 Intermediate Similarity NPC176279
0.7846 Intermediate Similarity NPC254492
0.784 Intermediate Similarity NPC328694
0.7829 Intermediate Similarity NPC474766
0.7829 Intermediate Similarity NPC199273
0.7823 Intermediate Similarity NPC137496
0.7823 Intermediate Similarity NPC154511
0.7823 Intermediate Similarity NPC247858
0.7823 Intermediate Similarity NPC474358
0.7823 Intermediate Similarity NPC474387
0.7823 Intermediate Similarity NPC257540
0.782 Intermediate Similarity NPC471851
0.7812 Intermediate Similarity NPC91478
0.7805 Intermediate Similarity NPC268160
0.7805 Intermediate Similarity NPC195922
0.7803 Intermediate Similarity NPC303910
0.7803 Intermediate Similarity NPC171460
0.7795 Intermediate Similarity NPC474175
0.7787 Intermediate Similarity NPC250323
0.7778 Intermediate Similarity NPC477594
0.7778 Intermediate Similarity NPC202225
0.7778 Intermediate Similarity NPC323074
0.7769 Intermediate Similarity NPC137416
0.7769 Intermediate Similarity NPC13482
0.7742 Intermediate Similarity NPC35797
0.7742 Intermediate Similarity NPC192948
0.7742 Intermediate Similarity NPC147179
0.7734 Intermediate Similarity NPC120545
0.7731 Intermediate Similarity NPC188677
0.7727 Intermediate Similarity NPC96024
0.7721 Intermediate Similarity NPC43353
0.7717 Intermediate Similarity NPC325544
0.7717 Intermediate Similarity NPC318581
0.7717 Intermediate Similarity NPC477037
0.7712 Intermediate Similarity NPC8931
0.7712 Intermediate Similarity NPC261573
0.7712 Intermediate Similarity NPC120693
0.7705 Intermediate Similarity NPC77772
0.7705 Intermediate Similarity NPC95716
0.7705 Intermediate Similarity NPC471188
0.7704 Intermediate Similarity NPC475457
0.7704 Intermediate Similarity NPC477139
0.7704 Intermediate Similarity NPC475627
0.7704 Intermediate Similarity NPC18982
0.7704 Intermediate Similarity NPC475346
0.7704 Intermediate Similarity NPC78307
0.7698 Intermediate Similarity NPC476534
0.7687 Intermediate Similarity NPC164295
0.7687 Intermediate Similarity NPC243305
0.7687 Intermediate Similarity NPC476847
0.7681 Intermediate Similarity NPC234548
0.7681 Intermediate Similarity NPC248287
0.768 Intermediate Similarity NPC38893
0.768 Intermediate Similarity NPC471928
0.768 Intermediate Similarity NPC308311
0.768 Intermediate Similarity NPC477137
0.768 Intermediate Similarity NPC308828
0.768 Intermediate Similarity NPC471924
0.768 Intermediate Similarity NPC471925
0.768 Intermediate Similarity NPC219112
0.768 Intermediate Similarity NPC471668
0.7674 Intermediate Similarity NPC321402
0.7674 Intermediate Similarity NPC164947
0.7669 Intermediate Similarity NPC25736
0.7669 Intermediate Similarity NPC206028
0.7667 Intermediate Similarity NPC228737
0.7664 Intermediate Similarity NPC193358
0.766 Intermediate Similarity NPC477207
0.7656 Intermediate Similarity NPC190971
0.7652 Intermediate Similarity NPC471530
0.7642 Intermediate Similarity NPC46940
0.7642 Intermediate Similarity NPC286222
0.763 Intermediate Similarity NPC165612
0.7623 Intermediate Similarity NPC475002
0.7623 Intermediate Similarity NPC95126
0.7619 Intermediate Similarity NPC16030
0.7619 Intermediate Similarity NPC172219
0.7619 Intermediate Similarity NPC304510
0.7619 Intermediate Similarity NPC471926
0.7619 Intermediate Similarity NPC477136
0.7609 Intermediate Similarity NPC477592
0.7609 Intermediate Similarity NPC475957
0.7609 Intermediate Similarity NPC471152
0.7594 Intermediate Similarity NPC3009
0.7594 Intermediate Similarity NPC48248
0.7591 Intermediate Similarity NPC153088
0.7591 Intermediate Similarity NPC103082
0.7589 Intermediate Similarity NPC477209
0.7583 Intermediate Similarity NPC70843
0.7581 Intermediate Similarity NPC715
0.7578 Intermediate Similarity NPC68339
0.7576 Intermediate Similarity NPC471935
0.7576 Intermediate Similarity NPC471929
0.7576 Intermediate Similarity NPC471930
0.7574 Intermediate Similarity NPC476282
0.7574 Intermediate Similarity NPC111845
0.7574 Intermediate Similarity NPC49742
0.7561 Intermediate Similarity NPC266937
0.7561 Intermediate Similarity NPC470770
0.7559 Intermediate Similarity NPC469609
0.7559 Intermediate Similarity NPC471671
0.7557 Intermediate Similarity NPC471927
0.7556 Intermediate Similarity NPC291001
0.7556 Intermediate Similarity NPC239134
0.7554 Intermediate Similarity NPC471974
0.7554 Intermediate Similarity NPC469680
0.7554 Intermediate Similarity NPC477593
0.7554 Intermediate Similarity NPC469681
0.7541 Intermediate Similarity NPC88141
0.754 Intermediate Similarity NPC141001
0.754 Intermediate Similarity NPC92
0.754 Intermediate Similarity NPC469663
0.7538 Intermediate Similarity NPC282577
0.7537 Intermediate Similarity NPC131684
0.7537 Intermediate Similarity NPC99731
0.7536 Intermediate Similarity NPC7464
0.7521 Intermediate Similarity NPC151477
0.752 Intermediate Similarity NPC471534
0.7519 Intermediate Similarity NPC476536
0.7518 Intermediate Similarity NPC477275
0.7518 Intermediate Similarity NPC213122
0.7518 Intermediate Similarity NPC293454
0.75 Intermediate Similarity NPC93071
0.75 Intermediate Similarity NPC470649
0.75 Intermediate Similarity NPC478107
0.75 Intermediate Similarity NPC126002
0.75 Intermediate Similarity NPC62867
0.75 Intermediate Similarity NPC177962
0.75 Intermediate Similarity NPC471186
0.75 Intermediate Similarity NPC469644
0.7482 Intermediate Similarity NPC277559
0.7482 Intermediate Similarity NPC98804
0.7482 Intermediate Similarity NPC49911
0.7482 Intermediate Similarity NPC476393
0.7482 Intermediate Similarity NPC36868
0.7481 Intermediate Similarity NPC375356
0.7481 Intermediate Similarity NPC273683
0.748 Intermediate Similarity NPC325295
0.748 Intermediate Similarity NPC222905
0.748 Intermediate Similarity NPC76308
0.7464 Intermediate Similarity NPC89504
0.7464 Intermediate Similarity NPC95485
0.7464 Intermediate Similarity NPC279463
0.7464 Intermediate Similarity NPC88065
0.7464 Intermediate Similarity NPC283088
0.7464 Intermediate Similarity NPC173569
0.7464 Intermediate Similarity NPC472804
0.7464 Intermediate Similarity NPC477874
0.7463 Intermediate Similarity NPC234175

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC21216 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD3026 Approved
1.0 High Similarity NPD3023 Approved
0.9823 High Similarity NPD3024 Approved
0.9823 High Similarity NPD3025 Approved
0.9231 High Similarity NPD3019 Approved
0.9068 High Similarity NPD2932 Approved
0.8595 High Similarity NPD3095 Discontinued
0.8231 Intermediate Similarity NPD6663 Approved
0.8231 Intermediate Similarity NPD8032 Phase 2
0.8203 Intermediate Similarity NPD5736 Approved
0.813 Intermediate Similarity NPD3091 Approved
0.8 Intermediate Similarity NPD4059 Approved
0.7874 Intermediate Similarity NPD3092 Approved
0.7778 Intermediate Similarity NPD1651 Approved
0.7769 Intermediate Similarity NPD3094 Phase 2
0.7615 Intermediate Similarity NPD5327 Phase 3
0.7589 Intermediate Similarity NPD7910 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD4624 Approved
0.75 Intermediate Similarity NPD4140 Approved
0.7462 Intermediate Similarity NPD1201 Approved
0.7462 Intermediate Similarity NPD1281 Approved
0.7445 Intermediate Similarity NPD3657 Discovery
0.7424 Intermediate Similarity NPD1876 Approved
0.7424 Intermediate Similarity NPD1283 Approved
0.7394 Intermediate Similarity NPD8166 Discontinued
0.7379 Intermediate Similarity NPD6273 Approved
0.7373 Intermediate Similarity NPD3020 Approved
0.7368 Intermediate Similarity NPD1470 Approved
0.7286 Intermediate Similarity NPD3299 Clinical (unspecified phase)
0.7258 Intermediate Similarity NPD3022 Approved
0.7258 Intermediate Similarity NPD3021 Approved
0.7246 Intermediate Similarity NPD2979 Phase 3
0.7239 Intermediate Similarity NPD4339 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD2531 Phase 2
0.7194 Intermediate Similarity NPD5735 Approved
0.7181 Intermediate Similarity NPD7028 Phase 2
0.7179 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7163 Intermediate Similarity NPD7742 Approved
0.7163 Intermediate Similarity NPD7743 Approved
0.7143 Intermediate Similarity NPD6353 Approved
0.7143 Intermediate Similarity NPD3972 Approved
0.7132 Intermediate Similarity NPD7325 Clinical (unspecified phase)
0.7122 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7122 Intermediate Similarity NPD3620 Phase 2
0.7119 Intermediate Similarity NPD2859 Approved
0.7119 Intermediate Similarity NPD2860 Approved
0.7109 Intermediate Similarity NPD5951 Approved
0.7099 Intermediate Similarity NPD4093 Discontinued
0.7097 Intermediate Similarity NPD2342 Discontinued
0.7087 Intermediate Similarity NPD7635 Approved
0.7077 Intermediate Similarity NPD7610 Discontinued
0.7045 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD1751 Approved
0.7042 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD2933 Approved
0.7034 Intermediate Similarity NPD7003 Approved
0.7034 Intermediate Similarity NPD4110 Phase 3
0.7034 Intermediate Similarity NPD2934 Approved
0.7029 Intermediate Similarity NPD7095 Approved
0.6993 Remote Similarity NPD2438 Suspended
0.6993 Remote Similarity NPD5404 Approved
0.6993 Remote Similarity NPD5408 Approved
0.6993 Remote Similarity NPD5406 Approved
0.6993 Remote Similarity NPD5405 Approved
0.6978 Remote Similarity NPD3764 Approved
0.697 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6963 Remote Similarity NPD1755 Approved
0.6957 Remote Similarity NPD2605 Approved
0.6957 Remote Similarity NPD2606 Approved
0.6953 Remote Similarity NPD6858 Approved
0.6953 Remote Similarity NPD7094 Approved
0.6917 Remote Similarity NPD288 Approved
0.6917 Remote Similarity NPD4626 Approved
0.6917 Remote Similarity NPD2286 Discontinued
0.6906 Remote Similarity NPD5156 Approved
0.6906 Remote Similarity NPD5155 Approved
0.6901 Remote Similarity NPD4097 Suspended
0.6899 Remote Similarity NPD5283 Phase 1
0.6892 Remote Similarity NPD7390 Discontinued
0.6885 Remote Similarity NPD3028 Approved
0.6885 Remote Similarity NPD289 Clinical (unspecified phase)
0.6884 Remote Similarity NPD3636 Approved
0.6884 Remote Similarity NPD3635 Approved
0.6884 Remote Similarity NPD3637 Approved
0.6875 Remote Similarity NPD6100 Approved
0.6875 Remote Similarity NPD6099 Approved
0.687 Remote Similarity NPD405 Clinical (unspecified phase)
0.6849 Remote Similarity NPD3638 Discontinued
0.6846 Remote Similarity NPD497 Approved
0.6842 Remote Similarity NPD5585 Approved
0.6842 Remote Similarity NPD5691 Approved
0.6838 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6835 Remote Similarity NPD3595 Approved
0.6835 Remote Similarity NPD3594 Approved
0.6833 Remote Similarity NPD1809 Phase 2
0.6833 Remote Similarity NPD844 Approved
0.6831 Remote Similarity NPD6355 Discontinued
0.6822 Remote Similarity NPD5535 Approved
0.6812 Remote Similarity NPD2194 Approved
0.6812 Remote Similarity NPD2195 Approved
0.6812 Remote Similarity NPD2798 Approved
0.6791 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6791 Remote Similarity NPD17 Approved
0.6783 Remote Similarity NPD4579 Clinical (unspecified phase)
0.6772 Remote Similarity NPD8127 Discontinued
0.6769 Remote Similarity NPD496 Approved
0.6769 Remote Similarity NPD495 Approved
0.6769 Remote Similarity NPD498 Approved
0.6765 Remote Similarity NPD1608 Approved
0.675 Remote Similarity NPD1693 Approved
0.6733 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6733 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6719 Remote Similarity NPD4750 Phase 3
0.6719 Remote Similarity NPD1792 Phase 2
0.6718 Remote Similarity NPD2629 Approved
0.6712 Remote Similarity NPD2346 Discontinued
0.6711 Remote Similarity NPD3300 Phase 2
0.6692 Remote Similarity NPD5536 Phase 2
0.669 Remote Similarity NPD2799 Discontinued
0.6667 Remote Similarity NPD845 Approved
0.6667 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7458 Discontinued
0.6667 Remote Similarity NPD4199 Phase 3
0.6667 Remote Similarity NPD2066 Phase 3
0.6645 Remote Similarity NPD5699 Approved
0.6645 Remote Similarity NPD37 Approved
0.6643 Remote Similarity NPD3109 Approved
0.6643 Remote Similarity NPD3110 Approved
0.6643 Remote Similarity NPD4060 Phase 1
0.6642 Remote Similarity NPD7009 Phase 2
0.6641 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6641 Remote Similarity NPD1241 Discontinued
0.6641 Remote Similarity NPD2234 Approved
0.6641 Remote Similarity NPD2229 Approved
0.6641 Remote Similarity NPD2228 Approved
0.6639 Remote Similarity NPD3495 Discontinued
0.662 Remote Similarity NPD6798 Discontinued
0.662 Remote Similarity NPD3268 Approved
0.6619 Remote Similarity NPD3266 Approved
0.6619 Remote Similarity NPD2797 Approved
0.6619 Remote Similarity NPD3267 Approved
0.6618 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6618 Remote Similarity NPD3847 Discontinued
0.66 Remote Similarity NPD7236 Approved
0.6599 Remote Similarity NPD5763 Approved
0.6599 Remote Similarity NPD5762 Approved
0.6596 Remote Similarity NPD2614 Approved
0.6594 Remote Similarity NPD4359 Approved
0.6591 Remote Similarity NPD475 Phase 2
0.6589 Remote Similarity NPD5451 Approved
0.6583 Remote Similarity NPD1088 Approved
0.6577 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6575 Remote Similarity NPD7305 Phase 1
0.6573 Remote Similarity NPD4062 Phase 3
0.6569 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6569 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6569 Remote Similarity NPD1611 Approved
0.6541 Remote Similarity NPD7157 Approved
0.6541 Remote Similarity NPD6387 Discontinued
0.6541 Remote Similarity NPD3317 Approved
0.6541 Remote Similarity NPD255 Approved
0.6541 Remote Similarity NPD4198 Discontinued
0.6541 Remote Similarity NPD256 Approved
0.6538 Remote Similarity NPD5714 Approved
0.6531 Remote Similarity NPD2935 Discontinued
0.6531 Remote Similarity NPD4476 Approved
0.6531 Remote Similarity NPD4477 Approved
0.6529 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6525 Remote Similarity NPD2861 Phase 2
0.6522 Remote Similarity NPD4878 Approved
0.6522 Remote Similarity NPD7229 Phase 3
0.6519 Remote Similarity NPD4967 Phase 2
0.6519 Remote Similarity NPD4966 Approved
0.6519 Remote Similarity NPD7741 Discontinued
0.6519 Remote Similarity NPD4965 Approved
0.6516 Remote Similarity NPD5713 Approved
0.6513 Remote Similarity NPD3645 Discontinued
0.6508 Remote Similarity NPD1929 Approved
0.6508 Remote Similarity NPD1930 Approved
0.6508 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6503 Remote Similarity NPD6812 Clinical (unspecified phase)
0.65 Remote Similarity NPD1164 Approved
0.6489 Remote Similarity NPD6124 Clinical (unspecified phase)
0.6489 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6486 Remote Similarity NPD4726 Approved
0.6486 Remote Similarity NPD4721 Approved
0.6486 Remote Similarity NPD6800 Clinical (unspecified phase)
0.6486 Remote Similarity NPD4725 Approved
0.6486 Remote Similarity NPD1471 Phase 3
0.6484 Remote Similarity NPD1444 Approved
0.6484 Remote Similarity NPD1445 Approved
0.648 Remote Similarity NPD1242 Phase 1
0.6475 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6475 Remote Similarity NPD688 Clinical (unspecified phase)
0.6475 Remote Similarity NPD1669 Approved
0.6467 Remote Similarity NPD4628 Phase 3
0.6463 Remote Similarity NPD3748 Approved
0.646 Remote Similarity NPD7199 Phase 2
0.6458 Remote Similarity NPD6233 Phase 2

Structure

External Identifiers

PubChem CID   3001028
ChEMBL   CHEMBL494753
ZINC  

Physicochemical Properties

Molecular Weight:  350.12
ALogP:  0.051
MLogP:  2.78
XLogP:  2.742
# Rotatable Bonds:  4
Polar Surface Area:  89.05
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  24

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