NPASS drugs

Drug Information

Drug ID:	NPD5303
Drug Name:	Tolterodine Tartrate
Molecular Formula:	C22H31NO.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.Cc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)O
Standard InCHI:	InChI=1S/C22H31NO.C4H6O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-;/m1./s1
Standard InCHIKey:	TWHNMSJGYKMTRB-VEIFNGETSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5303

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	142
0.1-0.2	942
0.2-0.3	3338
0.3-0.4	8882
0.4-0.5	5168
0.5-0.6	8886
0.6-0.7	3040
0.7-0.8	474
0.8-0.85	18
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	0.8374	NPC307020
Intermediate Similarity	0.8288	NPC155847
Intermediate Similarity	0.8288	NPC289381
Intermediate Similarity	0.8268	NPC126859
Intermediate Similarity	0.8268	NPC89769
Intermediate Similarity	0.8268	NPC259665
Intermediate Similarity	0.8254	NPC66177
Intermediate Similarity	0.8254	NPC8305
Intermediate Similarity	0.8254	NPC268763
Intermediate Similarity	0.8246	NPC271274
Intermediate Similarity	0.8158	NPC138942
Intermediate Similarity	0.8142	NPC168829
Intermediate Similarity	0.8108	NPC77492
Intermediate Similarity	0.8091	NPC8392
Intermediate Similarity	0.807	NPC288411
Intermediate Similarity	0.8053	NPC51015
Intermediate Similarity	0.8047	NPC124802
Intermediate Similarity	0.8018	NPC473388
Intermediate Similarity	0.7966	NPC474149
Intermediate Similarity	0.7966	NPC296683
Intermediate Similarity	0.7965	NPC225506
Intermediate Similarity	0.7949	NPC24101
Intermediate Similarity	0.7949	NPC96224
Intermediate Similarity	0.7928	NPC26244
Intermediate Similarity	0.7903	NPC321133
Intermediate Similarity	0.7881	NPC58865
Intermediate Similarity	0.7876	NPC122005
Intermediate Similarity	0.7876	NPC252821
Intermediate Similarity	0.7869	NPC82963
Intermediate Similarity	0.7863	NPC151477
Intermediate Similarity	0.7857	NPC132271
Intermediate Similarity	0.7857	NPC216520
Intermediate Similarity	0.7857	NPC292730
Intermediate Similarity	0.7857	NPC82664
Intermediate Similarity	0.7851	NPC118202
Intermediate Similarity	0.7845	NPC99557
Intermediate Similarity	0.7845	NPC219286
Intermediate Similarity	0.7838	NPC128062
Intermediate Similarity	0.7838	NPC151715
Intermediate Similarity	0.7818	NPC204210
Intermediate Similarity	0.7815	NPC13482
Intermediate Similarity	0.7805	NPC311737
Intermediate Similarity	0.7805	NPC38458
Intermediate Similarity	0.7797	NPC262365
Intermediate Similarity	0.7797	NPC153690
Intermediate Similarity	0.7797	NPC63698
Intermediate Similarity	0.7797	NPC61885
Intermediate Similarity	0.7788	NPC225464
Intermediate Similarity	0.7787	NPC317254
Intermediate Similarity	0.7778	NPC231705
Intermediate Similarity	0.7769	NPC715
Intermediate Similarity	0.7768	NPC144682
Intermediate Similarity	0.775	NPC95716
Intermediate Similarity	0.7748	NPC271440
Intermediate Similarity	0.7731	NPC258056
Intermediate Similarity	0.7731	NPC292758
Intermediate Similarity	0.7731	NPC65855
Intermediate Similarity	0.7727	NPC149379
Intermediate Similarity	0.7719	NPC92730
Intermediate Similarity	0.7719	NPC128723
Intermediate Similarity	0.7712	NPC142297
Intermediate Similarity	0.7705	NPC195922
Intermediate Similarity	0.7692	NPC117115
Intermediate Similarity	0.7686	NPC46940
Intermediate Similarity	0.7686	NPC250323
Intermediate Similarity	0.7686	NPC228425
Intermediate Similarity	0.7679	NPC289769
Intermediate Similarity	0.7672	NPC178902
Intermediate Similarity	0.7667	NPC44732
Intermediate Similarity	0.7667	NPC141782
Intermediate Similarity	0.7658	NPC45040
Intermediate Similarity	0.7658	NPC304541
Intermediate Similarity	0.7652	NPC257390
Intermediate Similarity	0.7647	NPC476989
Intermediate Similarity	0.7647	NPC11554
Intermediate Similarity	0.7636	NPC242240
Intermediate Similarity	0.7636	NPC177420
Intermediate Similarity	0.7636	NPC280347
Intermediate Similarity	0.7636	NPC258219
Intermediate Similarity	0.7636	NPC123273
Intermediate Similarity	0.7636	NPC70436
Intermediate Similarity	0.7636	NPC318325
Intermediate Similarity	0.7627	NPC54765
Intermediate Similarity	0.7627	NPC21594
Intermediate Similarity	0.7623	NPC35344
Intermediate Similarity	0.7623	NPC141003
Intermediate Similarity	0.7615	NPC476353
Intermediate Similarity	0.7615	NPC305717
Intermediate Similarity	0.7603	NPC308689
Intermediate Similarity	0.7603	NPC4493
Intermediate Similarity	0.7603	NPC165770
Intermediate Similarity	0.7603	NPC225679
Intermediate Similarity	0.7603	NPC476632
Intermediate Similarity	0.7603	NPC151537
Intermediate Similarity	0.7603	NPC260323
Intermediate Similarity	0.7603	NPC176279
Intermediate Similarity	0.7589	NPC476151
Intermediate Similarity	0.7568	NPC55561
Intermediate Similarity	0.7565	NPC216468
Intermediate Similarity	0.7565	NPC132078
Intermediate Similarity	0.7565	NPC78119
Intermediate Similarity	0.7565	NPC51333
Intermediate Similarity	0.7565	NPC125732
Intermediate Similarity	0.7563	NPC228737
Intermediate Similarity	0.7561	NPC12656
Intermediate Similarity	0.7561	NPC107240
Intermediate Similarity	0.7545	NPC25493
Intermediate Similarity	0.7545	NPC113460
Intermediate Similarity	0.7542	NPC474839
Intermediate Similarity	0.7541	NPC43525
Intermediate Similarity	0.7541	NPC286222
Intermediate Similarity	0.7541	NPC228988
Intermediate Similarity	0.754	NPC283760
Intermediate Similarity	0.7522	NPC76938
Intermediate Similarity	0.7522	NPC316301
Intermediate Similarity	0.7522	NPC152415
Intermediate Similarity	0.7522	NPC27323
Intermediate Similarity	0.7518	NPC150712
Intermediate Similarity	0.7518	NPC211468
Intermediate Similarity	0.7518	NPC170170
Intermediate Similarity	0.7518	NPC219233
Intermediate Similarity	0.75	NPC95344
Intermediate Similarity	0.75	NPC306074
Intermediate Similarity	0.75	NPC213730
Intermediate Similarity	0.7483	NPC477565
Intermediate Similarity	0.7483	NPC103379
Intermediate Similarity	0.7481	NPC218323
Intermediate Similarity	0.748	NPC117846
Intermediate Similarity	0.7479	NPC248904
Intermediate Similarity	0.7478	NPC6597
Intermediate Similarity	0.7478	NPC79241
Intermediate Similarity	0.7464	NPC323123
Intermediate Similarity	0.746	NPC85276
Intermediate Similarity	0.7458	NPC119860
Intermediate Similarity	0.7458	NPC238696
Intermediate Similarity	0.7456	NPC32714
Intermediate Similarity	0.7456	NPC274678
Intermediate Similarity	0.7455	NPC407
Intermediate Similarity	0.7455	NPC307235
Intermediate Similarity	0.7455	NPC23167
Intermediate Similarity	0.7447	NPC185838
Intermediate Similarity	0.7445	NPC193528
Intermediate Similarity	0.7438	NPC254833
Intermediate Similarity	0.7438	NPC314187
Intermediate Similarity	0.7438	NPC228343
Intermediate Similarity	0.7436	NPC7686
Intermediate Similarity	0.7436	NPC91461
Intermediate Similarity	0.7436	NPC12221
Intermediate Similarity	0.7436	NPC40258
Intermediate Similarity	0.7424	NPC17374
Intermediate Similarity	0.7419	NPC473137
Intermediate Similarity	0.7419	NPC268160
Intermediate Similarity	0.7417	NPC320439
Intermediate Similarity	0.7407	NPC267237
Intermediate Similarity	0.7405	NPC318965
Intermediate Similarity	0.7402	NPC151197
Intermediate Similarity	0.7402	NPC268572
Intermediate Similarity	0.7402	NPC43275
Intermediate Similarity	0.7395	NPC303141
Intermediate Similarity	0.7395	NPC243677
Intermediate Similarity	0.7395	NPC154899
Intermediate Similarity	0.7395	NPC233396
Intermediate Similarity	0.7391	NPC312132
Intermediate Similarity	0.7391	NPC259512
Intermediate Similarity	0.7381	NPC477136
Intermediate Similarity	0.7381	NPC283468
Intermediate Similarity	0.7377	NPC132720
Intermediate Similarity	0.7376	NPC16188
Intermediate Similarity	0.7373	NPC108497
Intermediate Similarity	0.7373	NPC68055
Intermediate Similarity	0.7368	NPC283079
Intermediate Similarity	0.7364	NPC197783
Intermediate Similarity	0.7364	NPC474862
Intermediate Similarity	0.7364	NPC155393
Intermediate Similarity	0.736	NPC10286
Intermediate Similarity	0.736	NPC192948
Intermediate Similarity	0.736	NPC147179
Intermediate Similarity	0.736	NPC213
Intermediate Similarity	0.736	NPC35797
Intermediate Similarity	0.7355	NPC470039
Intermediate Similarity	0.7355	NPC201959
Intermediate Similarity	0.735	NPC29601
Intermediate Similarity	0.735	NPC228400
Intermediate Similarity	0.735	NPC214200
Intermediate Similarity	0.735	NPC211885
Intermediate Similarity	0.735	NPC72729
Intermediate Similarity	0.7345	NPC155908
Intermediate Similarity	0.7343	NPC191376
Intermediate Similarity	0.7343	NPC321505
Intermediate Similarity	0.7343	NPC179825
Intermediate Similarity	0.7339	NPC322239
Intermediate Similarity	0.7333	NPC135464
Intermediate Similarity	0.7333	NPC92623
Intermediate Similarity	0.7333	NPC113457
Intermediate Similarity	0.7328	NPC171372
Intermediate Similarity	0.7328	NPC156313
Intermediate Similarity	0.7328	NPC32674
Intermediate Similarity	0.7323	NPC122009
Intermediate Similarity	0.7321	NPC98772
Intermediate Similarity	0.7317	NPC77772

Drug Structure

NPD5303 OpenBabel08211706322D 39 39 0 0 1 0 0 0 0 0999 V2000 3.9641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.8923 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 20 13 1 1 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 32 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	325.24
ALogP	-0.108
MLogP	3.66
XLogP	7.806
HDA	1
HBD	1
Rotatable Bonds	13
TPSA	23.47
RO5 Violation	1