NPASS drugs

Drug Information

Drug ID:	NPD2652
Drug Name:	Cyclopentolate
Molecular Formula:	C17H25NO3
Canonical SMILES:	CN(CCOC(=O)C(C1(O)CCCC1)c1ccccc1)C
Standard InCHI:	InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3
Standard InCHIKey:	SKYSRIRYMSLOIN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2652

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	65
0.1-0.2	395
0.2-0.3	1165
0.3-0.4	3933
0.4-0.5	13478
0.5-0.6	10353
0.6-0.7	1415
0.7-0.8	78
0.8-0.85	8
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	0.8403	NPC84281
Intermediate Similarity	0.8403	NPC213126
Intermediate Similarity	0.8403	NPC291027
Intermediate Similarity	0.8403	NPC317474
Intermediate Similarity	0.8403	NPC169485
Intermediate Similarity	0.8226	NPC69496
Intermediate Similarity	0.8175	NPC245836
Intermediate Similarity	0.8175	NPC233910
Intermediate Similarity	0.7934	NPC80150
Intermediate Similarity	0.7788	NPC19136
Intermediate Similarity	0.7759	NPC158854
Intermediate Similarity	0.7714	NPC322387
Intermediate Similarity	0.7664	NPC70940
Intermediate Similarity	0.7664	NPC86670
Intermediate Similarity	0.7664	NPC274455
Intermediate Similarity	0.7658	NPC271475
Intermediate Similarity	0.7623	NPC310467
Intermediate Similarity	0.7619	NPC474847
Intermediate Similarity	0.7568	NPC477767
Intermediate Similarity	0.7541	NPC169328
Intermediate Similarity	0.7524	NPC294134
Intermediate Similarity	0.75	NPC84288
Intermediate Similarity	0.75	NPC190663
Intermediate Similarity	0.7456	NPC474820
Intermediate Similarity	0.7456	NPC475978
Intermediate Similarity	0.7414	NPC321670
Intermediate Similarity	0.7407	NPC9822
Intermediate Similarity	0.7381	NPC160493
Intermediate Similarity	0.7377	NPC188010
Intermediate Similarity	0.7368	NPC94487
Intermediate Similarity	0.736	NPC478015
Intermediate Similarity	0.736	NPC478014
Intermediate Similarity	0.736	NPC478016
Intermediate Similarity	0.735	NPC329705
Intermediate Similarity	0.735	NPC474111
Intermediate Similarity	0.7345	NPC322598
Intermediate Similarity	0.7333	NPC285773
Intermediate Similarity	0.7333	NPC270507
Intermediate Similarity	0.7333	NPC288903
Intermediate Similarity	0.7333	NPC44830
Intermediate Similarity	0.7323	NPC472703
Intermediate Similarity	0.7321	NPC261947
Intermediate Similarity	0.7315	NPC329064
Intermediate Similarity	0.7304	NPC474112
Intermediate Similarity	0.7287	NPC65310
Intermediate Similarity	0.7266	NPC472704
Intermediate Similarity	0.7265	NPC476198
Intermediate Similarity	0.7238	NPC323103
Intermediate Similarity	0.7238	NPC103387
Intermediate Similarity	0.7143	NPC145113
Intermediate Similarity	0.7143	NPC246913
Intermediate Similarity	0.713	NPC476042
Intermediate Similarity	0.713	NPC7435
Intermediate Similarity	0.713	NPC12730
Intermediate Similarity	0.7119	NPC67043
Intermediate Similarity	0.7117	NPC317645
Intermediate Similarity	0.7117	NPC187725
Intermediate Similarity	0.7117	NPC141607
Intermediate Similarity	0.7099	NPC472706
Intermediate Similarity	0.7094	NPC160382
Intermediate Similarity	0.7094	NPC329556
Intermediate Similarity	0.7091	NPC231591
Intermediate Similarity	0.709	NPC313663
Intermediate Similarity	0.7087	NPC45777
Intermediate Similarity	0.7087	NPC477061
Intermediate Similarity	0.7083	NPC469511
Intermediate Similarity	0.7069	NPC473325
Intermediate Similarity	0.7069	NPC316797
Intermediate Similarity	0.7069	NPC225079
Intermediate Similarity	0.7063	NPC237420
Intermediate Similarity	0.7063	NPC162104
Intermediate Similarity	0.7059	NPC37914
Intermediate Similarity	0.7059	NPC142326
Intermediate Similarity	0.7059	NPC94751
Intermediate Similarity	0.7054	NPC108286
Intermediate Similarity	0.7048	NPC121800
Intermediate Similarity	0.7048	NPC127343
Intermediate Similarity	0.7045	NPC472707
Intermediate Similarity	0.7037	NPC95965
Intermediate Similarity	0.7031	NPC476281
Intermediate Similarity	0.7031	NPC476184
Intermediate Similarity	0.7027	NPC258627
Intermediate Similarity	0.7021	NPC329761
Intermediate Similarity	0.7021	NPC225648
Intermediate Similarity	0.7007	NPC281104
Intermediate Similarity	0.7	NPC20485
Remote Similarity	0.6992	NPC273814
Remote Similarity	0.6984	NPC45794
Remote Similarity	0.6978	NPC57976
Remote Similarity	0.6978	NPC161069
Remote Similarity	0.6964	NPC86987
Remote Similarity	0.6957	NPC122493
Remote Similarity	0.6957	NPC10781
Remote Similarity	0.6957	NPC293628
Remote Similarity	0.6957	NPC270654
Remote Similarity	0.6957	NPC324569
Remote Similarity	0.6953	NPC475827
Remote Similarity	0.6953	NPC476183
Remote Similarity	0.6953	NPC474223
Remote Similarity	0.6952	NPC170484
Remote Similarity	0.6947	NPC4974
Remote Similarity	0.6947	NPC47667
Remote Similarity	0.6947	NPC317163
Remote Similarity	0.6942	NPC31274
Remote Similarity	0.6935	NPC153053
Remote Similarity	0.693	NPC172925
Remote Similarity	0.693	NPC206764
Remote Similarity	0.6929	NPC476978
Remote Similarity	0.6923	NPC476278
Remote Similarity	0.6923	NPC158623
Remote Similarity	0.6923	NPC469927
Remote Similarity	0.6923	NPC264728
Remote Similarity	0.6917	NPC193640
Remote Similarity	0.6917	NPC475905
Remote Similarity	0.6917	NPC85560
Remote Similarity	0.6917	NPC81092
Remote Similarity	0.6917	NPC83409
Remote Similarity	0.6917	NPC185763
Remote Similarity	0.6917	NPC103605
Remote Similarity	0.6917	NPC244933
Remote Similarity	0.6917	NPC191215
Remote Similarity	0.6917	NPC25385
Remote Similarity	0.6917	NPC296712
Remote Similarity	0.6917	NPC274089
Remote Similarity	0.6906	NPC263493
Remote Similarity	0.6906	NPC269398
Remote Similarity	0.6897	NPC210529
Remote Similarity	0.6897	NPC160548
Remote Similarity	0.6897	NPC175852
Remote Similarity	0.6891	NPC329282
Remote Similarity	0.6881	NPC475710
Remote Similarity	0.688	NPC221275
Remote Similarity	0.688	NPC469509
Remote Similarity	0.6879	NPC5620
Remote Similarity	0.687	NPC476260
Remote Similarity	0.687	NPC476241
Remote Similarity	0.687	NPC236981
Remote Similarity	0.687	NPC477362
Remote Similarity	0.6864	NPC304873
Remote Similarity	0.686	NPC249811
Remote Similarity	0.6855	NPC474584
Remote Similarity	0.6855	NPC128368
Remote Similarity	0.685	NPC325295
Remote Similarity	0.685	NPC76308
Remote Similarity	0.685	NPC471553
Remote Similarity	0.6847	NPC325441
Remote Similarity	0.6846	NPC26285
Remote Similarity	0.6842	NPC152850
Remote Similarity	0.6842	NPC105114
Remote Similarity	0.6842	NPC71933
Remote Similarity	0.6842	NPC239990
Remote Similarity	0.6842	NPC89923
Remote Similarity	0.6838	NPC325497
Remote Similarity	0.6838	NPC146351
Remote Similarity	0.6835	NPC307357
Remote Similarity	0.6835	NPC46098
Remote Similarity	0.6835	NPC268841
Remote Similarity	0.6833	NPC471186
Remote Similarity	0.6833	NPC474307
Remote Similarity	0.6829	NPC476003
Remote Similarity	0.6829	NPC95126
Remote Similarity	0.6829	NPC323007
Remote Similarity	0.6829	NPC475002
Remote Similarity	0.6825	NPC210531
Remote Similarity	0.6825	NPC197470
Remote Similarity	0.6825	NPC149691
Remote Similarity	0.6818	NPC476125
Remote Similarity	0.6818	NPC476179
Remote Similarity	0.6815	NPC272946
Remote Similarity	0.6814	NPC110704
Remote Similarity	0.6812	NPC127741
Remote Similarity	0.6812	NPC68865
Remote Similarity	0.681	NPC226041
Remote Similarity	0.6809	NPC471516
Remote Similarity	0.6807	NPC164859
Remote Similarity	0.6807	NPC301943
Remote Similarity	0.6807	NPC474365
Remote Similarity	0.6807	NPC471317
Remote Similarity	0.6803	NPC469636
Remote Similarity	0.6803	NPC114741
Remote Similarity	0.6803	NPC265407
Remote Similarity	0.6803	NPC281604
Remote Similarity	0.6803	NPC182549
Remote Similarity	0.6803	NPC475006
Remote Similarity	0.6803	NPC83628
Remote Similarity	0.68	NPC474363
Remote Similarity	0.68	NPC307651
Remote Similarity	0.68	NPC87069
Remote Similarity	0.68	NPC172525
Remote Similarity	0.6794	NPC474254
Remote Similarity	0.6794	NPC474159
Remote Similarity	0.6791	NPC213969
Remote Similarity	0.6791	NPC165726
Remote Similarity	0.6788	NPC477680
Remote Similarity	0.6786	NPC220893
Remote Similarity	0.6783	NPC138775
Remote Similarity	0.6783	NPC58674
Remote Similarity	0.678	NPC228400
Remote Similarity	0.678	NPC133809
Remote Similarity	0.678	NPC214200

Drug Structure

NPD2652 OpenBabel08211702172D 22 23 0 0 1 0 0 0 0 0999 V2000 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 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 -1.5000 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 -0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 0.8660 0.5000 0.0000 C 0 0 3 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001111
DrugBank	DB00979
ChEMBL	CHEMBL1201338
IUPHAR/BPS	7153
PharmaGKB	PA164743019
KEGG Drug
PubChem CID	2905
ChEBI	4024
CAS Number	512-15-2

Drug Properties

Molecular Weight	291.18
ALogP	-0.8048
MLogP	2.89
XLogP	4.097
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	49.77
RO5 Violation	0