Natural Product: NPC104956

Natural Product ID:  NPC104956
Common Name:   (2S,4R)-2-[12-(1,3-Benzodioxol-5-Yl)Dodecyl]-4-Hydroxy-2,3,4,6,7,8-Hexahydrochromen-5-One
IUPAC Name:   (2S,4R)-2-[12-(1,3-benzodioxol-5-yl)dodecyl]-4-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
Synonyms:  
Molecular Formula:   C28H40O5
Standard InCHIKey:  YHJGSFFBACPLMU-LADGPHEKSA-N
Standard InCHI:  InChI=1S/C28H40O5/c29-23-14-11-15-26-28(23)24(30)19-22(33-26)13-10-8-6-4-2-1-3-5-7-9-12-21-16-17-25-27(18-21)32-20-31-25/h16-18,22,24,30H,1-15,19-20H2/t22-,24+/m0/s1
Canonical SMILES:  O[C@@H]1C[C@H](CCCCCCCCCCCCc2ccc3c(c2)OCO3)OC2=C1C(=O)CCC2
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
NPO17040 Peperomia duclouxii Species Piperaceae Eukaryota PMID[17547458]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens IC50 = 18.2 ug/ml 23713692
NPT1475 Cell Line WI-38 VA13 Homo sapiens IC50 > 20 ug/ml 16441065
NPT81 Cell Line A549 Homo sapiens IC50 = 65.2 ug/ml PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens IC50 = 48.8 ug/ml 19506065
NPT1374 Cell Line WI-38 Homo sapiens IC50 > 20 ug/ml 20430633

  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 NPC104956 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
0.9111 High Similarity NPC477706
0.9037 High Similarity NPC477694
0.9037 High Similarity NPC477705
0.9 High Similarity NPC470855
0.869 High Similarity NPC327052
0.8571 High Similarity NPC476336
0.8542 High Similarity NPC28398
0.8542 High Similarity NPC51681
0.8523 High Similarity NPC12854
0.8519 High Similarity NPC244876
0.8493 Intermediate Similarity NPC15743
0.8478 Intermediate Similarity NPC278308
0.8477 Intermediate Similarity NPC35544
0.8477 Intermediate Similarity NPC104728
0.8442 Intermediate Similarity NPC469384
0.8421 Intermediate Similarity NPC476364
0.8406 Intermediate Similarity NPC20404
0.8406 Intermediate Similarity NPC20287
0.8406 Intermediate Similarity NPC293641
0.8406 Intermediate Similarity NPC12022
0.8397 Intermediate Similarity NPC125991
0.8394 Intermediate Similarity NPC85830
0.8387 Intermediate Similarity NPC218471
0.8387 Intermediate Similarity NPC239818
0.838 Intermediate Similarity NPC471110
0.8378 Intermediate Similarity NPC30890
0.8377 Intermediate Similarity NPC475663
0.8377 Intermediate Similarity NPC286919
0.8367 Intermediate Similarity NPC46880
0.8366 Intermediate Similarity NPC131532
0.8357 Intermediate Similarity NPC137427
0.8357 Intermediate Similarity NPC65935
0.8357 Intermediate Similarity NPC244246
0.8357 Intermediate Similarity NPC311419
0.8357 Intermediate Similarity NPC123196
0.8357 Intermediate Similarity NPC215941
0.8357 Intermediate Similarity NPC319282
0.8357 Intermediate Similarity NPC275724
0.8345 Intermediate Similarity NPC474784
0.8344 Intermediate Similarity NPC234152
0.8323 Intermediate Similarity NPC179914
0.8323 Intermediate Similarity NPC76211
0.8322 Intermediate Similarity NPC153620
0.8322 Intermediate Similarity NPC24257
0.8322 Intermediate Similarity NPC88345
0.8291 Intermediate Similarity NPC475738
0.8273 Intermediate Similarity NPC64948
0.8269 Intermediate Similarity NPC476337
0.8267 Intermediate Similarity NPC116229
0.8258 Intermediate Similarity NPC226759
0.8255 Intermediate Similarity NPC189054
0.8255 Intermediate Similarity NPC472560
0.8255 Intermediate Similarity NPC3982
0.8239 Intermediate Similarity NPC254306
0.8235 Intermediate Similarity NPC44730
0.8235 Intermediate Similarity NPC68882
0.8231 Intermediate Similarity NPC52664
0.8217 Intermediate Similarity NPC94155
0.8212 Intermediate Similarity NPC478242
0.8207 Intermediate Similarity NPC52968
0.8207 Intermediate Similarity NPC231719
0.8207 Intermediate Similarity NPC166184
0.8205 Intermediate Similarity NPC215375
0.8205 Intermediate Similarity NPC62518
0.82 Intermediate Similarity NPC25496
0.8182 Intermediate Similarity NPC475468
0.8182 Intermediate Similarity NPC327410
0.8176 Intermediate Similarity NPC180586
0.8175 Intermediate Similarity NPC256167
0.817 Intermediate Similarity NPC56184
0.817 Intermediate Similarity NPC151425
0.8163 Intermediate Similarity NPC282291
0.8163 Intermediate Similarity NPC166137
0.8158 Intermediate Similarity NPC158635
0.8158 Intermediate Similarity NPC229882
0.8158 Intermediate Similarity NPC205054
0.8158 Intermediate Similarity NPC37220
0.8153 Intermediate Similarity NPC225624
0.8153 Intermediate Similarity NPC285973
0.8148 Intermediate Similarity NPC261254
0.8148 Intermediate Similarity NPC235575
0.8143 Intermediate Similarity NPC286683
0.8141 Intermediate Similarity NPC167595
0.8141 Intermediate Similarity NPC220462
0.8138 Intermediate Similarity NPC102260
0.8138 Intermediate Similarity NPC230968
0.8138 Intermediate Similarity NPC90431
0.8129 Intermediate Similarity NPC10205
0.8125 Intermediate Similarity NPC67037
0.8125 Intermediate Similarity NPC255615
0.8117 Intermediate Similarity NPC299706
0.8117 Intermediate Similarity NPC61604
0.8117 Intermediate Similarity NPC115466
0.8117 Intermediate Similarity NPC245615
0.8117 Intermediate Similarity NPC137813
0.8117 Intermediate Similarity NPC308555
0.8113 Intermediate Similarity NPC191306
0.8113 Intermediate Similarity NPC270335
0.8113 Intermediate Similarity NPC470178
0.8113 Intermediate Similarity NPC88023
0.8113 Intermediate Similarity NPC100425
0.8113 Intermediate Similarity NPC309025
0.8113 Intermediate Similarity NPC243930
0.8112 Intermediate Similarity NPC50763
0.8105 Intermediate Similarity NPC62354
0.8102 Intermediate Similarity NPC193484
0.8101 Intermediate Similarity NPC295009
0.8101 Intermediate Similarity NPC182045
0.8101 Intermediate Similarity NPC260640
0.8099 Intermediate Similarity NPC172673
0.8099 Intermediate Similarity NPC195292
0.8098 Intermediate Similarity NPC105137
0.8089 Intermediate Similarity NPC469654
0.8086 Intermediate Similarity NPC212748
0.8079 Intermediate Similarity NPC476338
0.8079 Intermediate Similarity NPC476359
0.8077 Intermediate Similarity NPC155063
0.8077 Intermediate Similarity NPC471405
0.8077 Intermediate Similarity NPC478055
0.8075 Intermediate Similarity NPC229729
0.8075 Intermediate Similarity NPC42892
0.8071 Intermediate Similarity NPC303680
0.8071 Intermediate Similarity NPC90128
0.8071 Intermediate Similarity NPC84076
0.8069 Intermediate Similarity NPC180171
0.8069 Intermediate Similarity NPC174191
0.8069 Intermediate Similarity NPC158325
0.8069 Intermediate Similarity NPC103398
0.8065 Intermediate Similarity NPC478213
0.8065 Intermediate Similarity NPC25127
0.8063 Intermediate Similarity NPC284277
0.8063 Intermediate Similarity NPC22832
0.8063 Intermediate Similarity NPC475366
0.8063 Intermediate Similarity NPC475497
0.8063 Intermediate Similarity NPC311830
0.8063 Intermediate Similarity NPC165720
0.8063 Intermediate Similarity NPC34531
0.8058 Intermediate Similarity NPC273686
0.8058 Intermediate Similarity NPC312404
0.8056 Intermediate Similarity NPC205915
0.8054 Intermediate Similarity NPC137920
0.8054 Intermediate Similarity NPC125134
0.8054 Intermediate Similarity NPC86455
0.8054 Intermediate Similarity NPC472564
0.8052 Intermediate Similarity NPC289438
0.8052 Intermediate Similarity NPC134905
0.8052 Intermediate Similarity NPC203664
0.8052 Intermediate Similarity NPC36130
0.805 Intermediate Similarity NPC476244
0.805 Intermediate Similarity NPC127782
0.805 Intermediate Similarity NPC300537
0.805 Intermediate Similarity NPC148273
0.805 Intermediate Similarity NPC189142
0.805 Intermediate Similarity NPC77660
0.8049 Intermediate Similarity NPC472607
0.8042 Intermediate Similarity NPC469480
0.8041 Intermediate Similarity NPC323601
0.8041 Intermediate Similarity NPC100675
0.8039 Intermediate Similarity NPC227980
0.8039 Intermediate Similarity NPC475170
0.8038 Intermediate Similarity NPC269906
0.8038 Intermediate Similarity NPC110349
0.8028 Intermediate Similarity NPC304622
0.8027 Intermediate Similarity NPC284409
0.8026 Intermediate Similarity NPC98009
0.8026 Intermediate Similarity NPC473138
0.8026 Intermediate Similarity NPC28776
0.8026 Intermediate Similarity NPC1580
0.8025 Intermediate Similarity NPC195257
0.8025 Intermediate Similarity NPC293629
0.8025 Intermediate Similarity NPC209296
0.8025 Intermediate Similarity NPC223335
0.8025 Intermediate Similarity NPC40920
0.8025 Intermediate Similarity NPC86008
0.8014 Intermediate Similarity NPC276466
0.8014 Intermediate Similarity NPC324929
0.8014 Intermediate Similarity NPC123722
0.8014 Intermediate Similarity NPC151167
0.8014 Intermediate Similarity NPC123228
0.8014 Intermediate Similarity NPC5018
0.8013 Intermediate Similarity NPC296575
0.8013 Intermediate Similarity NPC254163
0.8013 Intermediate Similarity NPC186316
0.8013 Intermediate Similarity NPC38699
0.8012 Intermediate Similarity NPC5778
0.8012 Intermediate Similarity NPC21100
0.8012 Intermediate Similarity NPC476277
0.8012 Intermediate Similarity NPC197285
0.8012 Intermediate Similarity NPC236934
0.8 Intermediate Similarity NPC45404
0.8 Intermediate Similarity NPC148497
0.8 Intermediate Similarity NPC222936
0.8 Intermediate Similarity NPC284960
0.8 Intermediate Similarity NPC94777
0.8 Intermediate Similarity NPC46161
0.8 Intermediate Similarity NPC280767
0.8 Intermediate Similarity NPC176814
0.8 Intermediate Similarity NPC300776
0.8 Intermediate Similarity NPC257589
0.8 Intermediate Similarity NPC19890

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC104956 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
0.8435 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.8302 Intermediate Similarity NPD3818 Discontinued
0.8025 Intermediate Similarity NPD7054 Approved
0.7975 Intermediate Similarity NPD7472 Approved
0.7975 Intermediate Similarity NPD7074 Phase 3
0.7908 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7883 Intermediate Similarity NPD1357 Approved
0.7871 Intermediate Similarity NPD7028 Phase 2
0.7831 Intermediate Similarity NPD7808 Phase 3
0.7799 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7771 Intermediate Similarity NPD1934 Approved
0.7771 Intermediate Similarity NPD7251 Discontinued
0.7771 Intermediate Similarity NPD37 Approved
0.7736 Intermediate Similarity NPD4965 Approved
0.7736 Intermediate Similarity NPD4966 Approved
0.7736 Intermediate Similarity NPD4967 Phase 2
0.7725 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7711 Intermediate Similarity NPD6797 Phase 2
0.7654 Intermediate Similarity NPD7199 Phase 2
0.7625 Intermediate Similarity NPD3882 Suspended
0.761 Intermediate Similarity NPD2801 Approved
0.761 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7606 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7562 Intermediate Similarity NPD3817 Phase 2
0.756 Intermediate Similarity NPD7685 Pre-registration
0.7532 Intermediate Similarity NPD4380 Phase 2
0.7531 Intermediate Similarity NPD6234 Discontinued
0.7517 Intermediate Similarity NPD9494 Approved
0.7516 Intermediate Similarity NPD4110 Phase 3
0.7516 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD6166 Phase 2
0.7515 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7485 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7485 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7484 Intermediate Similarity NPD1511 Approved
0.7482 Intermediate Similarity NPD5536 Phase 2
0.7468 Intermediate Similarity NPD7458 Discontinued
0.7465 Intermediate Similarity NPD3705 Approved
0.7455 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7434 Intermediate Similarity NPD7266 Discontinued
0.7425 Intermediate Similarity NPD7228 Approved
0.7417 Intermediate Similarity NPD7033 Discontinued
0.7417 Intermediate Similarity NPD1510 Phase 2
0.7405 Intermediate Similarity NPD1653 Approved
0.7403 Intermediate Similarity NPD4628 Phase 3
0.7389 Intermediate Similarity NPD1512 Approved
0.7378 Intermediate Similarity NPD5494 Approved
0.7355 Intermediate Similarity NPD6190 Approved
0.7353 Intermediate Similarity NPD6559 Discontinued
0.7333 Intermediate Similarity NPD6355 Discontinued
0.7333 Intermediate Similarity NPD1933 Approved
0.7333 Intermediate Similarity NPD447 Suspended
0.7329 Intermediate Similarity NPD2798 Approved
0.7321 Intermediate Similarity NPD3751 Discontinued
0.732 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7301 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD3027 Phase 3
0.729 Intermediate Similarity NPD8166 Discontinued
0.7284 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD1549 Phase 2
0.7262 Intermediate Similarity NPD7473 Discontinued
0.7257 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD7075 Discontinued
0.7255 Intermediate Similarity NPD2935 Discontinued
0.7255 Intermediate Similarity NPD2796 Approved
0.7248 Intermediate Similarity NPD3268 Approved
0.7248 Intermediate Similarity NPD6798 Discontinued
0.7229 Intermediate Similarity NPD8127 Discontinued
0.7222 Intermediate Similarity NPD6801 Discontinued
0.7215 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD919 Approved
0.7211 Intermediate Similarity NPD5647 Approved
0.72 Intermediate Similarity NPD6233 Phase 2
0.7194 Intermediate Similarity NPD5283 Phase 1
0.7194 Intermediate Similarity NPD1241 Discontinued
0.7186 Intermediate Similarity NPD6232 Discontinued
0.7186 Intermediate Similarity NPD3787 Discontinued
0.7179 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7178 Intermediate Similarity NPD7819 Suspended
0.7176 Intermediate Similarity NPD5844 Phase 1
0.7174 Intermediate Similarity NPD228 Approved
0.7171 Intermediate Similarity NPD6653 Approved
0.7161 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7151 Intermediate Similarity NPD7240 Approved
0.7143 Intermediate Similarity NPD2797 Approved
0.7133 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD6674 Discontinued
0.7107 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD2344 Approved
0.7073 Intermediate Similarity NPD8455 Phase 2
0.7067 Intermediate Similarity NPD7095 Approved
0.7051 Intermediate Similarity NPD2424 Discontinued
0.7044 Intermediate Similarity NPD6799 Approved
0.7039 Intermediate Similarity NPD1613 Approved
0.7039 Intermediate Similarity NPD3620 Phase 2
0.7039 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD1240 Approved
0.7037 Intermediate Similarity NPD3866 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD5402 Approved
0.7024 Intermediate Similarity NPD1247 Approved
0.702 Intermediate Similarity NPD2313 Discontinued
0.7019 Intermediate Similarity NPD5403 Approved
0.7013 Intermediate Similarity NPD7097 Phase 1
0.7 Intermediate Similarity NPD2533 Approved
0.7 Intermediate Similarity NPD2534 Approved
0.7 Intermediate Similarity NPD2532 Approved
0.7 Intermediate Similarity NPD7843 Approved
0.6994 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6993 Remote Similarity NPD230 Phase 1
0.6986 Remote Similarity NPD1091 Approved
0.6986 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6983 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6974 Remote Similarity NPD4062 Phase 3
0.6972 Remote Similarity NPD7157 Approved
0.6971 Remote Similarity NPD8312 Approved
0.6971 Remote Similarity NPD8313 Approved
0.697 Remote Similarity NPD5563 Clinical (unspecified phase)
0.6968 Remote Similarity NPD2799 Discontinued
0.6962 Remote Similarity NPD3750 Approved
0.6957 Remote Similarity NPD2684 Approved
0.6957 Remote Similarity NPD6273 Approved
0.6951 Remote Similarity NPD6385 Approved
0.6951 Remote Similarity NPD6386 Approved
0.6951 Remote Similarity NPD7411 Suspended
0.6949 Remote Similarity NPD8434 Phase 2
0.6948 Remote Similarity NPD1607 Approved
0.6948 Remote Similarity NPD2492 Phase 1
0.6944 Remote Similarity NPD1894 Discontinued
0.6941 Remote Similarity NPD3926 Phase 2
0.6939 Remote Similarity NPD3972 Approved
0.6939 Remote Similarity NPD1608 Approved
0.6932 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6928 Remote Similarity NPD943 Approved
0.6923 Remote Similarity NPD2438 Suspended
0.6918 Remote Similarity NPD2309 Approved
0.6913 Remote Similarity NPD3266 Approved
0.6913 Remote Similarity NPD3267 Approved
0.6897 Remote Similarity NPD1651 Approved
0.6894 Remote Similarity NPD5401 Approved
0.6894 Remote Similarity NPD7410 Clinical (unspecified phase)
0.689 Remote Similarity NPD6599 Discontinued
0.6887 Remote Similarity NPD6832 Phase 2
0.6884 Remote Similarity NPD1358 Approved
0.6875 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6863 Remote Similarity NPD8032 Phase 2
0.6855 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6849 Remote Similarity NPD4626 Approved
0.6846 Remote Similarity NPD1283 Approved
0.6846 Remote Similarity NPD3225 Approved
0.6835 Remote Similarity NPD5958 Discontinued
0.6829 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6828 Remote Similarity NPD9545 Approved
0.6826 Remote Similarity NPD5353 Approved
0.6824 Remote Similarity NPD9717 Approved
0.6818 Remote Similarity NPD4140 Approved
0.6818 Remote Similarity NPD4060 Phase 1
0.6815 Remote Similarity NPD6099 Approved
0.6815 Remote Similarity NPD6100 Approved
0.6813 Remote Similarity NPD3887 Approved
0.6807 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6807 Remote Similarity NPD6844 Discontinued
0.6803 Remote Similarity NPD3496 Discontinued
0.6803 Remote Similarity NPD3847 Discontinued
0.68 Remote Similarity NPD1203 Approved
0.6797 Remote Similarity NPD3764 Approved
0.6792 Remote Similarity NPD4237 Approved
0.6792 Remote Similarity NPD4236 Phase 3
0.6792 Remote Similarity NPD2800 Approved
0.679 Remote Similarity NPD3146 Approved
0.679 Remote Similarity NPD3688 Clinical (unspecified phase)
0.6781 Remote Similarity NPD5691 Approved
0.6778 Remote Similarity NPD7235 Clinical (unspecified phase)
0.6776 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6772 Remote Similarity NPD6002 Phase 3
0.6772 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6772 Remote Similarity NPD6004 Phase 3
0.6772 Remote Similarity NPD6005 Phase 3
0.6772 Remote Similarity NPD2346 Discontinued
0.6772 Remote Similarity NPD6006 Clinical (unspecified phase)
0.677 Remote Similarity NPD5058 Phase 3
0.677 Remote Similarity NPD643 Clinical (unspecified phase)
0.6766 Remote Similarity NPD2977 Approved
0.6766 Remote Similarity NPD2978 Approved
0.6766 Remote Similarity NPD1465 Phase 2
0.6766 Remote Similarity NPD1006 Clinical (unspecified phase)
0.6757 Remote Similarity NPD1535 Discovery
0.6753 Remote Similarity NPD1726 Clinical (unspecified phase)
0.6753 Remote Similarity NPD6663 Approved
0.6752 Remote Similarity NPD3748 Approved
0.6752 Remote Similarity NPD4308 Phase 3
0.675 Remote Similarity NPD6331 Phase 2
0.6746 Remote Similarity NPD3749 Approved
0.6735 Remote Similarity NPD2932 Approved
0.6735 Remote Similarity NPD17 Approved
0.6735 Remote Similarity NPD1778 Approved

Structure

External Identifiers

PubChem CID   16737474
ChEMBL   CHEMBL427288
ZINC  

Physicochemical Properties

Molecular Weight:  456.29
ALogP:  -4.8475
MLogP:  3.99
XLogP:  7.654
# Rotatable Bonds:  14
Polar Surface Area:  64.99
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  33

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