NPASS drugs

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.

Range	Similarity Score Range
0-0.1	127
0.1-0.2	822
0.2-0.3	2120
0.3-0.4	6732
0.4-0.5	6567
0.5-0.6	5020
0.6-0.7	9156
0.7-0.8	346
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD4622 OpenBabel08211705262D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 M CHG 1 22 1 M END $$$$

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