NPASS drugs

Drug Information

Drug ID:	NPD568
Drug Name:	Pilocarpine
Molecular Formula:	C11H16N2O2
Canonical SMILES:	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
Standard InCHI:	InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
Standard InCHIKey:	QCHFTSOMWOSFHM-WPRPVWTQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD568

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	131
0.1-0.2	2918
0.2-0.3	22230
0.3-0.4	3449
0.4-0.5	1870
0.5-0.6	258
0.6-0.7	20
0.7-0.8	13
0.8-0.85	1
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	0.8042	NPC470139
Intermediate Similarity	0.7958	NPC470140
Intermediate Similarity	0.7801	NPC25465
Intermediate Similarity	0.7671	NPC210947
Intermediate Similarity	0.7639	NPC126634
Intermediate Similarity	0.7552	NPC470138
Intermediate Similarity	0.7431	NPC235501
Intermediate Similarity	0.736	NPC54537
Intermediate Similarity	0.7267	NPC286696
Intermediate Similarity	0.7255	NPC327477
Intermediate Similarity	0.7181	NPC18223
Intermediate Similarity	0.7181	NPC237812
Intermediate Similarity	0.7152	NPC185903
Intermediate Similarity	0.7078	NPC174020
Remote Similarity	0.6954	NPC470141
Remote Similarity	0.6722	NPC313504
Remote Similarity	0.6689	NPC180462
Remote Similarity	0.6687	NPC60537
Remote Similarity	0.6627	NPC124276
Remote Similarity	0.6463	NPC470142
Remote Similarity	0.6443	NPC15566
Remote Similarity	0.6389	NPC477118
Remote Similarity	0.6354	NPC477120
Remote Similarity	0.635	NPC326248
Remote Similarity	0.635	NPC187191
Remote Similarity	0.6319	NPC144474
Remote Similarity	0.6319	NPC527
Remote Similarity	0.6319	NPC133782
Remote Similarity	0.6304	NPC273327
Remote Similarity	0.6236	NPC477119
Remote Similarity	0.6221	NPC472790
Remote Similarity	0.6209	NPC101676
Remote Similarity	0.6183	NPC201900
Remote Similarity	0.6056	NPC155498
Remote Similarity	0.599	NPC238945
Remote Similarity	0.5989	NPC290959
Remote Similarity	0.5986	NPC327613
Remote Similarity	0.5916	NPC300139
Remote Similarity	0.5916	NPC233431
Remote Similarity	0.5915	NPC74306
Remote Similarity	0.5915	NPC111132
Remote Similarity	0.5915	NPC315642
Remote Similarity	0.5806	NPC472119
Remote Similarity	0.5793	NPC76544
Remote Similarity	0.5793	NPC167285
Remote Similarity	0.5793	NPC226184
Remote Similarity	0.5789	NPC207633
Remote Similarity	0.5743	NPC477417
Remote Similarity	0.5743	NPC477419
Remote Similarity	0.5735	NPC323244
Remote Similarity	0.5701	NPC328924
Remote Similarity	0.5698	NPC282531
Remote Similarity	0.5644	NPC320818
Remote Similarity	0.5643	NPC9639
Remote Similarity	0.561	NPC54744
Remote Similarity	0.5607	NPC473646
Remote Similarity	0.5604	NPC12100
Remote Similarity	0.56	NPC472833

Drug Structure

External Identifiers

TTD	DAP001113
DrugBank	DB01085
ChEMBL	CHEMBL550
IUPHAR/BPS	305
PharmaGKB	PA450962
KEGG Drug	D00525
PubChem CID	5910
ChEBI	8207
CAS Number	92-13-7

Drug Properties

Molecular Weight	208.12
ALogP	-0.5891
MLogP	2.23
XLogP	1.307
HDA	4
HBD	0
Rotatable Bonds	5
TPSA	44.12
RO5 Violation	0