NPASS drugs

Drug Information

Drug ID:	NPD4717
Drug Name:	Biperiden Lactate
Molecular Formula:	C21H29NO.C3H6O3
Canonical SMILES:	OC(C1CC2CC1C=C2)(c1ccccc1)CCN1CCCCC1.OC(=O)C(O)C
Standard InCHI:	InChI=1S/C21H29NO.C3H6O3/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;1-2(4)3(5)6/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;2,4H,1H3,(H,5,6)
Standard InCHIKey:	GLPUBCPQWZZFNJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4717

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	130
0.1-0.2	803
0.2-0.3	2170
0.3-0.4	8823
0.4-0.5	12756
0.5-0.6	5443
0.6-0.7	726
0.7-0.8	37
0.8-0.85	2
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	0.8108	NPC292758
Intermediate Similarity	0.8108	NPC65855
Intermediate Similarity	0.7545	NPC214200
Intermediate Similarity	0.7545	NPC228400
Intermediate Similarity	0.7398	NPC109151
Intermediate Similarity	0.7379	NPC474354
Intermediate Similarity	0.7377	NPC321133
Intermediate Similarity	0.7327	NPC133050
Intermediate Similarity	0.7308	NPC474211
Intermediate Similarity	0.7282	NPC168855
Intermediate Similarity	0.7232	NPC289381
Intermediate Similarity	0.7232	NPC155847
Intermediate Similarity	0.7232	NPC469457
Intermediate Similarity	0.7231	NPC3202
Intermediate Similarity	0.7188	NPC66177
Intermediate Similarity	0.7188	NPC268763
Intermediate Similarity	0.7188	NPC8305
Intermediate Similarity	0.7168	NPC327226
Intermediate Similarity	0.7143	NPC285394
Intermediate Similarity	0.7143	NPC307020
Intermediate Similarity	0.7132	NPC124802
Intermediate Similarity	0.713	NPC471133
Intermediate Similarity	0.713	NPC79917
Intermediate Similarity	0.7117	NPC33168
Intermediate Similarity	0.7103	NPC1793
Intermediate Similarity	0.7099	NPC313663
Intermediate Similarity	0.7091	NPC20142
Intermediate Similarity	0.7091	NPC215351
Intermediate Similarity	0.7077	NPC259665
Intermediate Similarity	0.7077	NPC89769
Intermediate Similarity	0.7077	NPC126859
Intermediate Similarity	0.7045	NPC132847
Intermediate Similarity	0.7043	NPC147000
Intermediate Similarity	0.7043	NPC315794
Intermediate Similarity	0.7043	NPC304761
Intermediate Similarity	0.7043	NPC226778
Intermediate Similarity	0.7043	NPC150254
Intermediate Similarity	0.7031	NPC65310
Intermediate Similarity	0.7027	NPC21959
Remote Similarity	0.6984	NPC169485
Remote Similarity	0.6984	NPC84281
Remote Similarity	0.6984	NPC291027
Remote Similarity	0.6984	NPC213126
Remote Similarity	0.6984	NPC317474
Remote Similarity	0.6983	NPC211551
Remote Similarity	0.6981	NPC243166
Remote Similarity	0.6981	NPC93843
Remote Similarity	0.6975	NPC474149
Remote Similarity	0.696	NPC326232
Remote Similarity	0.6952	NPC304538
Remote Similarity	0.6952	NPC95429
Remote Similarity	0.693	NPC316797
Remote Similarity	0.6923	NPC274089
Remote Similarity	0.6923	NPC191215
Remote Similarity	0.6916	NPC198747
Remote Similarity	0.6909	NPC314690
Remote Similarity	0.6906	NPC44649
Remote Similarity	0.6903	NPC303611
Remote Similarity	0.6903	NPC290515
Remote Similarity	0.6903	NPC164514
Remote Similarity	0.6903	NPC108606
Remote Similarity	0.6903	NPC226096
Remote Similarity	0.6893	NPC328178
Remote Similarity	0.6881	NPC172128
Remote Similarity	0.6866	NPC118099
Remote Similarity	0.6866	NPC273907
Remote Similarity	0.6866	NPC151706
Remote Similarity	0.6866	NPC475318
Remote Similarity	0.6866	NPC49577
Remote Similarity	0.6866	NPC475598
Remote Similarity	0.6866	NPC260045
Remote Similarity	0.6866	NPC79465
Remote Similarity	0.6866	NPC293377
Remote Similarity	0.6866	NPC76785
Remote Similarity	0.6866	NPC476102
Remote Similarity	0.6866	NPC474855
Remote Similarity	0.6866	NPC90194
Remote Similarity	0.6866	NPC474811
Remote Similarity	0.6866	NPC474787
Remote Similarity	0.6866	NPC9687
Remote Similarity	0.6842	NPC149379
Remote Similarity	0.6827	NPC117180
Remote Similarity	0.6818	NPC192
Remote Similarity	0.6814	NPC82664
Remote Similarity	0.6814	NPC216520
Remote Similarity	0.6814	NPC132271
Remote Similarity	0.6814	NPC292730
Remote Similarity	0.681	NPC68055
Remote Similarity	0.681	NPC19856
Remote Similarity	0.6809	NPC476757
Remote Similarity	0.6807	NPC24101
Remote Similarity	0.6807	NPC96224
Remote Similarity	0.6794	NPC40488
Remote Similarity	0.6786	NPC475578
Remote Similarity	0.6786	NPC76938
Remote Similarity	0.6786	NPC328824
Remote Similarity	0.6783	NPC289117
Remote Similarity	0.678	NPC231705
Remote Similarity	0.6772	NPC316896
Remote Similarity	0.6765	NPC316906
Remote Similarity	0.6762	NPC329319
Remote Similarity	0.6762	NPC103326
Remote Similarity	0.6762	NPC99394
Remote Similarity	0.6762	NPC87299
Remote Similarity	0.6759	NPC211237
Remote Similarity	0.6757	NPC304541
Remote Similarity	0.6757	NPC265521
Remote Similarity	0.6752	NPC254965
Remote Similarity	0.6752	NPC327811
Remote Similarity	0.675	NPC24777
Remote Similarity	0.675	NPC258056
Remote Similarity	0.6733	NPC189371
Remote Similarity	0.6726	NPC32714
Remote Similarity	0.6723	NPC142297
Remote Similarity	0.6718	NPC305717
Remote Similarity	0.6715	NPC153007
Remote Similarity	0.6698	NPC477770
Remote Similarity	0.6698	NPC172984
Remote Similarity	0.6696	NPC210497
Remote Similarity	0.6696	NPC94139
Remote Similarity	0.6696	NPC125732
Remote Similarity	0.6696	NPC162314
Remote Similarity	0.6696	NPC306884
Remote Similarity	0.6696	NPC147284
Remote Similarity	0.6696	NPC3358
Remote Similarity	0.6694	NPC469719
Remote Similarity	0.6692	NPC477249
Remote Similarity	0.6692	NPC477248
Remote Similarity	0.6667	NPC64586
Remote Similarity	0.6667	NPC153690
Remote Similarity	0.6667	NPC203076
Remote Similarity	0.6667	NPC178902
Remote Similarity	0.6667	NPC202986
Remote Similarity	0.6667	NPC473388
Remote Similarity	0.6643	NPC473922
Remote Similarity	0.6639	NPC310456
Remote Similarity	0.6639	NPC322753
Remote Similarity	0.6638	NPC245927
Remote Similarity	0.6638	NPC72729
Remote Similarity	0.6637	NPC316301
Remote Similarity	0.6637	NPC27323
Remote Similarity	0.6637	NPC151715
Remote Similarity	0.6637	NPC152415
Remote Similarity	0.6637	NPC58674
Remote Similarity	0.6636	NPC470877
Remote Similarity	0.6636	NPC199567
Remote Similarity	0.6617	NPC69496
Remote Similarity	0.6613	NPC118202
Remote Similarity	0.6612	NPC158854
Remote Similarity	0.661	NPC323810
Remote Similarity	0.6609	NPC225464
Remote Similarity	0.6609	NPC79241
Remote Similarity	0.6609	NPC6597
Remote Similarity	0.6609	NPC77492
Remote Similarity	0.6607	NPC128645
Remote Similarity	0.6604	NPC14326
Remote Similarity	0.6604	NPC475199
Remote Similarity	0.6604	NPC283012
Remote Similarity	0.6602	NPC66655
Remote Similarity	0.6583	NPC27252
Remote Similarity	0.6583	NPC472979
Remote Similarity	0.6583	NPC472980
Remote Similarity	0.6581	NPC51015
Remote Similarity	0.6581	NPC318154
Remote Similarity	0.6579	NPC26244
Remote Similarity	0.6579	NPC3371
Remote Similarity	0.6577	NPC471307
Remote Similarity	0.6577	NPC78041
Remote Similarity	0.6577	NPC242240
Remote Similarity	0.6577	NPC258219
Remote Similarity	0.6577	NPC74936
Remote Similarity	0.6577	NPC177420
Remote Similarity	0.6577	NPC280347
Remote Similarity	0.6577	NPC316108
Remote Similarity	0.6577	NPC209764
Remote Similarity	0.6577	NPC318325
Remote Similarity	0.6577	NPC159178
Remote Similarity	0.6577	NPC141139
Remote Similarity	0.6577	NPC121872
Remote Similarity	0.6577	NPC123273
Remote Similarity	0.6574	NPC99482
Remote Similarity	0.6574	NPC3210
Remote Similarity	0.6565	NPC171372
Remote Similarity	0.656	NPC317254
Remote Similarity	0.6555	NPC243601
Remote Similarity	0.6552	NPC92730
Remote Similarity	0.6549	NPC271440
Remote Similarity	0.6549	NPC55903
Remote Similarity	0.6542	NPC146703
Remote Similarity	0.6541	NPC469666
Remote Similarity	0.6538	NPC224544
Remote Similarity	0.6532	NPC1986
Remote Similarity	0.6532	NPC474544
Remote Similarity	0.6529	NPC306295
Remote Similarity	0.6525	NPC168829
Remote Similarity	0.6522	NPC259512
Remote Similarity	0.6522	NPC312132
Remote Similarity	0.6519	NPC257390
Remote Similarity	0.6518	NPC55561
Remote Similarity	0.6515	NPC278097

Drug Structure

NPD4717 OpenBabel08211705272D 32 34 0 0 1 0 0 0 0 0999 V2000 6.6169 -3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -5.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 -4.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 -2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -5.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8771 -3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 -2.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -3.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -4.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 -3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -0.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -0.5102 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4335 -2.1354 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8771 -2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -1.7291 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0072 -2.2314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9983 -3.9711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 -1.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3029 -0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3029 -1.4747 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4515 -1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1543 -1.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 -1.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4515 -2.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 -0.4916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0057 -1.4747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3029 -3.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 22 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 29 32 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	311.22
ALogP	-2.1749
MLogP	3.55
XLogP	5.543
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	23.47
RO5 Violation	1