NPASS drugs

Drug Information

Drug ID:	NPD4229
Drug Name:	Trihexyphenidyl Hydrochloride
Molecular Formula:	C20H31NO.ClH
Canonical SMILES:	OC(c1ccccc1)(C1CCCCC1)CCN1CCCCC1.Cl
Standard InCHI:	InChI=1S/C20H31NO.ClH/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2;1H
Standard InCHIKey:	QDWJJTJNXAKQKD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4229

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	112
0.1-0.2	771
0.2-0.3	2360
0.3-0.4	8793
0.4-0.5	11113
0.5-0.6	6564
0.6-0.7	1062
0.7-0.8	113
0.8-0.85	0
0.85-0.9	2
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
High Similarity	0.8846	NPC65855
High Similarity	0.8846	NPC292758
Intermediate Similarity	0.7905	NPC228400
Intermediate Similarity	0.7905	NPC214200
Intermediate Similarity	0.7731	NPC285394
Intermediate Similarity	0.7731	NPC307020
Intermediate Similarity	0.7708	NPC133050
Intermediate Similarity	0.7692	NPC321133
Intermediate Similarity	0.7623	NPC268763
Intermediate Similarity	0.7623	NPC8305
Intermediate Similarity	0.7623	NPC66177
Intermediate Similarity	0.7619	NPC33168
Intermediate Similarity	0.7576	NPC474354
Intermediate Similarity	0.757	NPC289381
Intermediate Similarity	0.757	NPC155847
Intermediate Similarity	0.7561	NPC124802
Intermediate Similarity	0.752	NPC313663
Intermediate Similarity	0.75	NPC126859
Intermediate Similarity	0.75	NPC259665
Intermediate Similarity	0.75	NPC89769
Intermediate Similarity	0.75	NPC474211
Intermediate Similarity	0.75	NPC327226
Intermediate Similarity	0.7475	NPC168855
Intermediate Similarity	0.7475	NPC95429
Intermediate Similarity	0.7455	NPC211551
Intermediate Similarity	0.7429	NPC215351
Intermediate Similarity	0.7429	NPC20142
Intermediate Similarity	0.7417	NPC109151
Intermediate Similarity	0.7407	NPC316797
Intermediate Similarity	0.7379	NPC172128
Intermediate Similarity	0.7364	NPC147000
Intermediate Similarity	0.7364	NPC304761
Intermediate Similarity	0.7364	NPC226778
Intermediate Similarity	0.7364	NPC150254
Intermediate Similarity	0.73	NPC304538
Intermediate Similarity	0.7287	NPC316906
Intermediate Similarity	0.7282	NPC1793
Intermediate Similarity	0.7281	NPC474149
Intermediate Similarity	0.7273	NPC19856
Intermediate Similarity	0.7257	NPC24101
Intermediate Similarity	0.7257	NPC96224
Intermediate Similarity	0.7255	NPC198747
Intermediate Similarity	0.725	NPC326232
Intermediate Similarity	0.7245	NPC328178
Intermediate Similarity	0.7244	NPC149379
Intermediate Similarity	0.7222	NPC108606
Intermediate Similarity	0.7222	NPC164514
Intermediate Similarity	0.7222	NPC303611
Intermediate Similarity	0.7222	NPC290515
Intermediate Similarity	0.7222	NPC226096
Intermediate Similarity	0.7182	NPC51015
Intermediate Similarity	0.7177	NPC65310
Intermediate Similarity	0.7172	NPC117180
Intermediate Similarity	0.7157	NPC93843
Intermediate Similarity	0.7157	NPC203076
Intermediate Similarity	0.7131	NPC213126
Intermediate Similarity	0.7131	NPC169485
Intermediate Similarity	0.7131	NPC84281
Intermediate Similarity	0.7131	NPC317474
Intermediate Similarity	0.7131	NPC291027
Intermediate Similarity	0.713	NPC82664
Intermediate Similarity	0.713	NPC132271
Intermediate Similarity	0.713	NPC473388
Intermediate Similarity	0.713	NPC292730
Intermediate Similarity	0.713	NPC216520
Intermediate Similarity	0.7115	NPC199567
Intermediate Similarity	0.7109	NPC3202
Intermediate Similarity	0.7105	NPC153690
Intermediate Similarity	0.7103	NPC151715
Intermediate Similarity	0.7103	NPC76938
Intermediate Similarity	0.71	NPC475199
Intermediate Similarity	0.71	NPC329319
Intermediate Similarity	0.71	NPC99394
Intermediate Similarity	0.71	NPC87299
Intermediate Similarity	0.71	NPC103326
Intermediate Similarity	0.71	NPC283012
Intermediate Similarity	0.7091	NPC469457
Intermediate Similarity	0.7087	NPC211237
Intermediate Similarity	0.7083	NPC189371
Intermediate Similarity	0.708	NPC231705
Intermediate Similarity	0.7075	NPC265521
Intermediate Similarity	0.7059	NPC82963
Intermediate Similarity	0.7059	NPC99482
Intermediate Similarity	0.7049	NPC273830
Intermediate Similarity	0.7043	NPC258056
Intermediate Similarity	0.7043	NPC24777
Intermediate Similarity	0.7037	NPC26244
Intermediate Similarity	0.7037	NPC32714
Intermediate Similarity	0.7031	NPC257390
Intermediate Similarity	0.703	NPC477770
Intermediate Similarity	0.703	NPC172984
Intermediate Similarity	0.7018	NPC472980
Intermediate Similarity	0.7018	NPC27252
Intermediate Similarity	0.7018	NPC472979
Intermediate Similarity	0.7018	NPC142297
Intermediate Similarity	0.7009	NPC271440
Intermediate Similarity	0.7	NPC118099
Intermediate Similarity	0.7	NPC475598
Intermediate Similarity	0.7	NPC49577
Intermediate Similarity	0.7	NPC293377
Intermediate Similarity	0.7	NPC9687
Intermediate Similarity	0.7	NPC260045
Intermediate Similarity	0.7	NPC311737
Intermediate Similarity	0.7	NPC273907
Intermediate Similarity	0.7	NPC476102
Intermediate Similarity	0.7	NPC475318
Intermediate Similarity	0.7	NPC125732
Intermediate Similarity	0.7	NPC474811
Intermediate Similarity	0.7	NPC151706
Intermediate Similarity	0.7	NPC90194
Intermediate Similarity	0.7	NPC474855
Intermediate Similarity	0.7	NPC79465
Intermediate Similarity	0.7	NPC38458
Intermediate Similarity	0.7	NPC474787
Intermediate Similarity	0.7	NPC76785
Remote Similarity	0.6991	NPC243601
Remote Similarity	0.6984	NPC305717
Remote Similarity	0.6981	NPC192
Remote Similarity	0.6981	NPC470926
Remote Similarity	0.6972	NPC311242
Remote Similarity	0.6964	NPC178902
Remote Similarity	0.6964	NPC68055
Remote Similarity	0.6952	NPC470877
Remote Similarity	0.6944	NPC58674
Remote Similarity	0.6939	NPC66655
Remote Similarity	0.6931	NPC14326
Remote Similarity	0.693	NPC271274
Remote Similarity	0.6923	NPC132847
Remote Similarity	0.6916	NPC45040
Remote Similarity	0.6916	NPC304541
Remote Similarity	0.6916	NPC128645
Remote Similarity	0.6911	NPC316896
Remote Similarity	0.6909	NPC225464
Remote Similarity	0.6903	NPC323810
Remote Similarity	0.69	NPC184030
Remote Similarity	0.69	NPC164449
Remote Similarity	0.6897	NPC158854
Remote Similarity	0.6893	NPC3210
Remote Similarity	0.6891	NPC118202
Remote Similarity	0.6887	NPC123273
Remote Similarity	0.6887	NPC177420
Remote Similarity	0.6887	NPC471307
Remote Similarity	0.6887	NPC159178
Remote Similarity	0.6887	NPC209764
Remote Similarity	0.6887	NPC280347
Remote Similarity	0.6887	NPC141139
Remote Similarity	0.6887	NPC121872
Remote Similarity	0.6887	NPC258219
Remote Similarity	0.6887	NPC74936
Remote Similarity	0.6887	NPC78041
Remote Similarity	0.6887	NPC242240
Remote Similarity	0.6887	NPC318325
Remote Similarity	0.6881	NPC21959
Remote Similarity	0.6881	NPC3371
Remote Similarity	0.6875	NPC318154
Remote Similarity	0.6869	NPC224544
Remote Similarity	0.6863	NPC146703
Remote Similarity	0.6852	NPC210497
Remote Similarity	0.6852	NPC3358
Remote Similarity	0.6852	NPC162314
Remote Similarity	0.6852	NPC147284
Remote Similarity	0.6852	NPC306884
Remote Similarity	0.6852	NPC94139
Remote Similarity	0.6847	NPC92730
Remote Similarity	0.6847	NPC51333
Remote Similarity	0.6847	NPC216468
Remote Similarity	0.6847	NPC132078
Remote Similarity	0.6847	NPC78119
Remote Similarity	0.6838	NPC475002
Remote Similarity	0.6838	NPC95126
Remote Similarity	0.6833	NPC317254
Remote Similarity	0.6822	NPC79917
Remote Similarity	0.6822	NPC55561
Remote Similarity	0.6814	NPC168829
Remote Similarity	0.681	NPC472982
Remote Similarity	0.681	NPC64642
Remote Similarity	0.681	NPC149455
Remote Similarity	0.681	NPC11554
Remote Similarity	0.6807	NPC474544
Remote Similarity	0.6807	NPC1986
Remote Similarity	0.6797	NPC103605
Remote Similarity	0.6797	NPC81092
Remote Similarity	0.6797	NPC469666
Remote Similarity	0.6794	NPC325568
Remote Similarity	0.6794	NPC474473
Remote Similarity	0.6792	NPC113460
Remote Similarity	0.6792	NPC25493
Remote Similarity	0.6791	NPC170170
Remote Similarity	0.6791	NPC211468
Remote Similarity	0.6791	NPC219233
Remote Similarity	0.6789	NPC128062
Remote Similarity	0.6789	NPC152415
Remote Similarity	0.6789	NPC289769
Remote Similarity	0.6789	NPC303045
Remote Similarity	0.6789	NPC27323
Remote Similarity	0.6789	NPC161972
Remote Similarity	0.6789	NPC316301
Remote Similarity	0.6786	NPC213730
Remote Similarity	0.6786	NPC294741
Remote Similarity	0.6786	NPC72729

Drug Structure

NPD4229 OpenBabel08211704332D 24 25 0 0 1 0 0 0 0 0999 V2000 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0981 -4.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 -1.2826 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 22 24 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	301.24
ALogP	-2.5081
MLogP	3.44
XLogP	5.96
HDA	2
HBD	1
Rotatable Bonds	6
TPSA	23.47
RO5 Violation	1