Drug Information

Drug ID:  NPD2987
Drug Name:  Phenoxybenzamine Hydrochloride
Molecular Formula:  C18H22ClNO.ClH
Canonical SMILES:  ClCCN(C(COc1ccccc1)C)Cc1ccccc1.Cl
Standard InCHI:  InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H
Standard InCHIKey:  VBCPVIWPDJVHAN-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2987

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
Intermediate Similarity 0.8217 NPC255253
Intermediate Similarity 0.7704 NPC172403
Intermediate Similarity 0.7647 NPC313918
Intermediate Similarity 0.7638 NPC26524
Intermediate Similarity 0.7634 NPC263835
Intermediate Similarity 0.7606 NPC83289
Intermediate Similarity 0.7606 NPC189724
Intermediate Similarity 0.7606 NPC212850
Intermediate Similarity 0.754 NPC95977
Intermediate Similarity 0.7537 NPC328267
Intermediate Similarity 0.7429 NPC266425
Intermediate Similarity 0.7397 NPC247298
Intermediate Similarity 0.7372 NPC218323
Intermediate Similarity 0.7368 NPC321133
Intermediate Similarity 0.7361 NPC314682
Intermediate Similarity 0.7357 NPC274732
Intermediate Similarity 0.7357 NPC118419
Intermediate Similarity 0.7333 NPC471315
Intermediate Similarity 0.7333 NPC471314
Intermediate Similarity 0.731 NPC328750
Intermediate Similarity 0.731 NPC470925
Intermediate Similarity 0.731 NPC188163
Intermediate Similarity 0.731 NPC474915
Intermediate Similarity 0.731 NPC213206
Intermediate Similarity 0.7299 NPC141739
Intermediate Similarity 0.7299 NPC136112
Intermediate Similarity 0.7299 NPC320242
Intermediate Similarity 0.7297 NPC245974
Intermediate Similarity 0.7293 NPC256369
Intermediate Similarity 0.7279 NPC211218
Intermediate Similarity 0.7279 NPC217277
Intermediate Similarity 0.7244 NPC97811
Intermediate Similarity 0.7236 NPC316797
Intermediate Similarity 0.7234 NPC471953
Intermediate Similarity 0.7222 NPC231163
Intermediate Similarity 0.7222 NPC318591
Intermediate Similarity 0.7203 NPC11147
Intermediate Similarity 0.7164 NPC43275
Intermediate Similarity 0.7154 NPC471576
Intermediate Similarity 0.7143 NPC283079
Intermediate Similarity 0.7143 NPC42383
Intermediate Similarity 0.7114 NPC185838
Intermediate Similarity 0.7111 NPC160120
Intermediate Similarity 0.7111 NPC289330
Intermediate Similarity 0.7111 NPC53596
Intermediate Similarity 0.7111 NPC471308
Intermediate Similarity 0.7111 NPC17388
Intermediate Similarity 0.7103 NPC193528
Intermediate Similarity 0.7101 NPC95733
Intermediate Similarity 0.7101 NPC62101
Intermediate Similarity 0.7095 NPC136860
Intermediate Similarity 0.7095 NPC476567
Intermediate Similarity 0.7095 NPC128019
Intermediate Similarity 0.7092 NPC160193
Intermediate Similarity 0.7087 NPC326801
Intermediate Similarity 0.7077 NPC21890
Intermediate Similarity 0.7063 NPC325568
Intermediate Similarity 0.7054 NPC24777
Intermediate Similarity 0.705 NPC29477
Intermediate Similarity 0.7034 NPC307682
Intermediate Similarity 0.7031 NPC186469
Intermediate Similarity 0.7029 NPC307020
Intermediate Similarity 0.7021 NPC471321
Intermediate Similarity 0.7021 NPC471306
Intermediate Similarity 0.702 NPC476151
Intermediate Similarity 0.702 NPC476144
Intermediate Similarity 0.702 NPC253883
Intermediate Similarity 0.702 NPC106295
Intermediate Similarity 0.702 NPC16107
Intermediate Similarity 0.702 NPC321505
Intermediate Similarity 0.702 NPC191376
Intermediate Similarity 0.702 NPC179825
Intermediate Similarity 0.702 NPC95075
Intermediate Similarity 0.702 NPC90844
Intermediate Similarity 0.702 NPC210437
Intermediate Similarity 0.702 NPC51957
Intermediate Similarity 0.702 NPC144863
Intermediate Similarity 0.7015 NPC323948
Intermediate Similarity 0.7013 NPC206372
Intermediate Similarity 0.7013 NPC203424
Intermediate Similarity 0.7 NPC110337
Remote Similarity 0.6993 NPC97870
Remote Similarity 0.6993 NPC307123
Remote Similarity 0.6993 NPC247018
Remote Similarity 0.6993 NPC470392
Remote Similarity 0.6992 NPC303370
Remote Similarity 0.6987 NPC247639
Remote Similarity 0.6987 NPC25084
Remote Similarity 0.6984 NPC192596
Remote Similarity 0.6974 NPC7467
Remote Similarity 0.6974 NPC476571
Remote Similarity 0.6974 NPC135538
Remote Similarity 0.6974 NPC428
Remote Similarity 0.6974 NPC24233
Remote Similarity 0.6974 NPC147390
Remote Similarity 0.6974 NPC246587
Remote Similarity 0.6974 NPC475959
Remote Similarity 0.6954 NPC296085
Remote Similarity 0.6929 NPC124776
Remote Similarity 0.6929 NPC110131
Remote Similarity 0.6928 NPC92541
Remote Similarity 0.6928 NPC219162
Remote Similarity 0.6928 NPC477565
Remote Similarity 0.6928 NPC103379
Remote Similarity 0.6905 NPC51633
Remote Similarity 0.6897 NPC29650
Remote Similarity 0.6887 NPC130926
Remote Similarity 0.6887 NPC9373
Remote Similarity 0.6883 NPC47672
Remote Similarity 0.6875 NPC470393
Remote Similarity 0.6871 NPC253429
Remote Similarity 0.6861 NPC41801
Remote Similarity 0.6859 NPC233926
Remote Similarity 0.6849 NPC138365
Remote Similarity 0.6846 NPC204546
Remote Similarity 0.6842 NPC71629
Remote Similarity 0.6839 NPC326316
Remote Similarity 0.6839 NPC81733
Remote Similarity 0.6829 NPC471581
Remote Similarity 0.6818 NPC60538
Remote Similarity 0.6818 NPC207824
Remote Similarity 0.6818 NPC166837
Remote Similarity 0.6813 NPC254700
Remote Similarity 0.6812 NPC318357
Remote Similarity 0.6803 NPC42793
Remote Similarity 0.6803 NPC231884
Remote Similarity 0.6803 NPC167944
Remote Similarity 0.68 NPC95755
Remote Similarity 0.6797 NPC38079
Remote Similarity 0.6797 NPC108875
Remote Similarity 0.6795 NPC26601
Remote Similarity 0.6777 NPC99886
Remote Similarity 0.6777 NPC177844
Remote Similarity 0.6777 NPC8002
Remote Similarity 0.6777 NPC259134
Remote Similarity 0.6776 NPC189908
Remote Similarity 0.6774 NPC151895
Remote Similarity 0.6774 NPC192768
Remote Similarity 0.6774 NPC220858
Remote Similarity 0.6774 NPC88249
Remote Similarity 0.6774 NPC97221
Remote Similarity 0.677 NPC475393
Remote Similarity 0.677 NPC233650
Remote Similarity 0.6769 NPC151530
Remote Similarity 0.6769 NPC157473
Remote Similarity 0.6761 NPC301713
Remote Similarity 0.6755 NPC135349
Remote Similarity 0.6753 NPC130941
Remote Similarity 0.6752 NPC315257
Remote Similarity 0.6744 NPC473855
Remote Similarity 0.6735 NPC237227
Remote Similarity 0.6735 NPC475828
Remote Similarity 0.6731 NPC476568
Remote Similarity 0.6731 NPC76213
Remote Similarity 0.6731 NPC277669
Remote Similarity 0.673 NPC129603
Remote Similarity 0.6728 NPC169743
Remote Similarity 0.6728 NPC134858
Remote Similarity 0.6721 NPC71853
Remote Similarity 0.6718 NPC146530
Remote Similarity 0.6714 NPC298486
Remote Similarity 0.6713 NPC251571
Remote Similarity 0.6713 NPC17374
Remote Similarity 0.6712 NPC132308
Remote Similarity 0.6712 NPC160692
Remote Similarity 0.6711 NPC36434
Remote Similarity 0.671 NPC258222
Remote Similarity 0.6709 NPC123323
Remote Similarity 0.6709 NPC295691
Remote Similarity 0.6709 NPC216459
Remote Similarity 0.6709 NPC276588
Remote Similarity 0.6709 NPC54379
Remote Similarity 0.6709 NPC5238
Remote Similarity 0.6709 NPC189266
Remote Similarity 0.6709 NPC2413
Remote Similarity 0.6709 NPC41178
Remote Similarity 0.6709 NPC184026
Remote Similarity 0.6709 NPC110416
Remote Similarity 0.6709 NPC204828
Remote Similarity 0.6709 NPC172765
Remote Similarity 0.6709 NPC249797
Remote Similarity 0.6709 NPC138487
Remote Similarity 0.6709 NPC193949
Remote Similarity 0.6709 NPC469817
Remote Similarity 0.6709 NPC127674
Remote Similarity 0.6709 NPC39701
Remote Similarity 0.6709 NPC278799
Remote Similarity 0.6709 NPC207757
Remote Similarity 0.6709 NPC76079
Remote Similarity 0.6693 NPC214200
Remote Similarity 0.6693 NPC289381
Remote Similarity 0.6693 NPC228400
Remote Similarity 0.6693 NPC155847
Remote Similarity 0.6692 NPC176971
Remote Similarity 0.6692 NPC113457
Remote Similarity 0.6692 NPC266932
Remote Similarity 0.6692 NPC269340
Remote Similarity 0.6691 NPC83279
Remote Similarity 0.6691 NPC258992
Remote Similarity 0.6689 NPC131204

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  303.14
ALogP  0.6507
MLogP  3.11
XLogP  6.549
HDA  1
HBD  0
Rotatable Bonds  10
TPSA  12.47
RO5 Violation  1