Drug Information

Drug ID:  NPD4622
Drug Name:  Methantheline
Molecular Formula:  C21H26NO3
Canonical SMILES:  CC[N+](CCOC(=O)C1c2ccccc2Oc2c1cccc2)(CC)C
Standard InCHI:  InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1
Standard InCHIKey:  GZHFODJQISUKAY-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4622

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 0.7926 NPC255253
Intermediate Similarity 0.7826 NPC161322
Intermediate Similarity 0.782 NPC234956
Intermediate Similarity 0.7778 NPC326801
Intermediate Similarity 0.7752 NPC233238
Intermediate Similarity 0.7744 NPC293424
Intermediate Similarity 0.7737 NPC107846
Intermediate Similarity 0.7669 NPC45104
Intermediate Similarity 0.766 NPC2989
Intermediate Similarity 0.766 NPC475102
Intermediate Similarity 0.7652 NPC51345
Intermediate Similarity 0.7647 NPC314329
Intermediate Similarity 0.7643 NPC283079
Intermediate Similarity 0.7609 NPC89630
Intermediate Similarity 0.7606 NPC470392
Intermediate Similarity 0.7589 NPC238309
Intermediate Similarity 0.7574 NPC322569
Intermediate Similarity 0.7571 NPC223807
Intermediate Similarity 0.7556 NPC35744
Intermediate Similarity 0.7536 NPC320287
Intermediate Similarity 0.75 NPC1065
Intermediate Similarity 0.75 NPC474874
Intermediate Similarity 0.75 NPC109241
Intermediate Similarity 0.7483 NPC265335
Intermediate Similarity 0.7462 NPC259554
Intermediate Similarity 0.7447 NPC298884
Intermediate Similarity 0.7436 NPC133817
Intermediate Similarity 0.7436 NPC476443
Intermediate Similarity 0.7432 NPC476191
Intermediate Similarity 0.7429 NPC124776
Intermediate Similarity 0.7429 NPC170749
Intermediate Similarity 0.7429 NPC88403
Intermediate Similarity 0.7426 NPC54243
Intermediate Similarity 0.7426 NPC98748
Intermediate Similarity 0.7426 NPC264976
Intermediate Similarity 0.7424 NPC280760
Intermediate Similarity 0.7422 NPC473855
Intermediate Similarity 0.7413 NPC228184
Intermediate Similarity 0.7405 NPC95977
Intermediate Similarity 0.7397 NPC475011
Intermediate Similarity 0.7396 NPC469437
Intermediate Similarity 0.7394 NPC309692
Intermediate Similarity 0.7383 NPC183642
Intermediate Similarity 0.7383 NPC310370
Intermediate Similarity 0.7376 NPC128321
Intermediate Similarity 0.7372 NPC168050
Intermediate Similarity 0.7365 NPC307883
Intermediate Similarity 0.7362 NPC227683
Intermediate Similarity 0.7361 NPC196979
Intermediate Similarity 0.7361 NPC470976
Intermediate Similarity 0.7361 NPC470977
Intermediate Similarity 0.7353 NPC32298
Intermediate Similarity 0.7351 NPC474599
Intermediate Similarity 0.7338 NPC473464
Intermediate Similarity 0.7338 NPC476332
Intermediate Similarity 0.7329 NPC196708
Intermediate Similarity 0.7329 NPC474858
Intermediate Similarity 0.7328 NPC234639
Intermediate Similarity 0.7324 NPC37512
Intermediate Similarity 0.7324 NPC264428
Intermediate Similarity 0.732 NPC214239
Intermediate Similarity 0.7315 NPC79372
Intermediate Similarity 0.731 NPC266425
Intermediate Similarity 0.731 NPC280476
Intermediate Similarity 0.731 NPC119985
Intermediate Similarity 0.7305 NPC2771
Intermediate Similarity 0.7305 NPC224657
Intermediate Similarity 0.7303 NPC295696
Intermediate Similarity 0.7303 NPC71739
Intermediate Similarity 0.7299 NPC201284
Intermediate Similarity 0.7297 NPC471542
Intermediate Similarity 0.7292 NPC282230
Intermediate Similarity 0.7292 NPC183348
Intermediate Similarity 0.7279 NPC469954
Intermediate Similarity 0.7279 NPC106606
Intermediate Similarity 0.7279 NPC217423
Intermediate Similarity 0.7273 NPC125887
Intermediate Similarity 0.7267 NPC155552
Intermediate Similarity 0.726 NPC472591
Intermediate Similarity 0.726 NPC54503
Intermediate Similarity 0.726 NPC55147
Intermediate Similarity 0.726 NPC205915
Intermediate Similarity 0.7255 NPC311144
Intermediate Similarity 0.7254 NPC474476
Intermediate Similarity 0.7248 NPC475028
Intermediate Similarity 0.7248 NPC476025
Intermediate Similarity 0.7246 NPC230951
Intermediate Similarity 0.7246 NPC193193
Intermediate Similarity 0.7246 NPC31314
Intermediate Similarity 0.7246 NPC321133
Intermediate Similarity 0.7246 NPC246214
Intermediate Similarity 0.7244 NPC316797
Intermediate Similarity 0.7241 NPC474200
Intermediate Similarity 0.7241 NPC258073
Intermediate Similarity 0.7241 NPC15083
Intermediate Similarity 0.7234 NPC256015
Intermediate Similarity 0.7234 NPC470163
Intermediate Similarity 0.7234 NPC470162
Intermediate Similarity 0.7234 NPC111088
Intermediate Similarity 0.7234 NPC474237
Intermediate Similarity 0.7234 NPC294156
Intermediate Similarity 0.7234 NPC75432
Intermediate Similarity 0.723 NPC223616
Intermediate Similarity 0.723 NPC307401
Intermediate Similarity 0.723 NPC99854
Intermediate Similarity 0.723 NPC318591
Intermediate Similarity 0.723 NPC231163
Intermediate Similarity 0.7226 NPC95526
Intermediate Similarity 0.7226 NPC152159
Intermediate Similarity 0.7222 NPC170546
Intermediate Similarity 0.7222 NPC313918
Intermediate Similarity 0.7222 NPC66246
Intermediate Similarity 0.7211 NPC300776
Intermediate Similarity 0.7211 NPC311339
Intermediate Similarity 0.7211 NPC34456
Intermediate Similarity 0.7211 NPC5310
Intermediate Similarity 0.7211 NPC4982
Intermediate Similarity 0.7211 NPC176814
Intermediate Similarity 0.7211 NPC68779
Intermediate Similarity 0.7209 NPC38209
Intermediate Similarity 0.7208 NPC211565
Intermediate Similarity 0.7208 NPC299011
Intermediate Similarity 0.7206 NPC316062
Intermediate Similarity 0.7206 NPC33717
Intermediate Similarity 0.7203 NPC41721
Intermediate Similarity 0.72 NPC83019
Intermediate Similarity 0.72 NPC71903
Intermediate Similarity 0.72 NPC76312
Intermediate Similarity 0.7197 NPC149545
Intermediate Similarity 0.7197 NPC56635
Intermediate Similarity 0.7192 NPC175159
Intermediate Similarity 0.7192 NPC474340
Intermediate Similarity 0.7192 NPC307289
Intermediate Similarity 0.719 NPC113770
Intermediate Similarity 0.719 NPC290038
Intermediate Similarity 0.7183 NPC4164
Intermediate Similarity 0.7183 NPC165556
Intermediate Similarity 0.7183 NPC136112
Intermediate Similarity 0.7183 NPC470858
Intermediate Similarity 0.7183 NPC141739
Intermediate Similarity 0.7179 NPC103116
Intermediate Similarity 0.7176 NPC151530
Intermediate Similarity 0.7176 NPC157473
Intermediate Similarity 0.7174 NPC172253
Intermediate Similarity 0.7174 NPC59561
Intermediate Similarity 0.7172 NPC278787
Intermediate Similarity 0.7171 NPC197461
Intermediate Similarity 0.7163 NPC473942
Intermediate Similarity 0.7163 NPC315807
Intermediate Similarity 0.7163 NPC93730
Intermediate Similarity 0.7163 NPC470887
Intermediate Similarity 0.7162 NPC125269
Intermediate Similarity 0.7162 NPC211386
Intermediate Similarity 0.7162 NPC475029
Intermediate Similarity 0.7162 NPC66705
Intermediate Similarity 0.7162 NPC476018
Intermediate Similarity 0.7162 NPC113295
Intermediate Similarity 0.7161 NPC308200
Intermediate Similarity 0.7154 NPC475269
Intermediate Similarity 0.7153 NPC176590
Intermediate Similarity 0.7153 NPC2596
Intermediate Similarity 0.7153 NPC76308
Intermediate Similarity 0.7153 NPC325295
Intermediate Similarity 0.7152 NPC475063
Intermediate Similarity 0.7152 NPC170812
Intermediate Similarity 0.7152 NPC129578
Intermediate Similarity 0.7152 NPC136095
Intermediate Similarity 0.7152 NPC475044
Intermediate Similarity 0.7143 NPC473809
Intermediate Similarity 0.7143 NPC303185
Intermediate Similarity 0.7143 NPC475839
Intermediate Similarity 0.7143 NPC204580
Intermediate Similarity 0.7143 NPC184649
Intermediate Similarity 0.7143 NPC287533
Intermediate Similarity 0.7134 NPC475890
Intermediate Similarity 0.7133 NPC202260
Intermediate Similarity 0.7133 NPC230479
Intermediate Similarity 0.7133 NPC148738
Intermediate Similarity 0.7133 NPC327612
Intermediate Similarity 0.7133 NPC259685
Intermediate Similarity 0.7133 NPC283049
Intermediate Similarity 0.7133 NPC474264
Intermediate Similarity 0.7133 NPC329272
Intermediate Similarity 0.7133 NPC475236
Intermediate Similarity 0.7133 NPC73078
Intermediate Similarity 0.7133 NPC26879
Intermediate Similarity 0.7133 NPC319870
Intermediate Similarity 0.7133 NPC50315
Intermediate Similarity 0.7132 NPC298224
Intermediate Similarity 0.7132 NPC188907
Intermediate Similarity 0.7124 NPC472840
Intermediate Similarity 0.7124 NPC251372
Intermediate Similarity 0.7124 NPC189908
Intermediate Similarity 0.7123 NPC301717
Intermediate Similarity 0.7123 NPC474246
Intermediate Similarity 0.7123 NPC141549
Intermediate Similarity 0.7123 NPC474143
Intermediate Similarity 0.7123 NPC472517
Intermediate Similarity 0.7122 NPC263835
Intermediate Similarity 0.7115 NPC145467

Drug Structure

External Identifiers

TTD   DAP001109
DrugBank   DB00940
ChEMBL   CHEMBL1201264
IUPHAR/BPS  
PharmaGKB   PA164747037
KEGG Drug  
PubChem CID   4097
ChEBI   6817
CAS Number  5818-17-7

Drug Properties

Molecular Weight  340.19
ALogP  -1.0029
MLogP  3.33
XLogP  4.513
HDA  2
HBD  0
Rotatable Bonds  10
TPSA  35.53
RO5 Violation  0