NPASS drugs

Drug Information

Drug ID:	NPD576
Drug Name:	thiopilocarpine
Molecular Formula:	C11H16N2OS
Canonical SMILES:	CC[C@@H]1C(=O)SC[C@@H]1Cc1cncn1C
Standard InCHI:	InChI=1S/C11H16N2OS/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:	JEKWFJIPBJGBJT-WPRPVWTQSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD576

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	261
0.1-0.2	17234
0.2-0.3	9786
0.3-0.4	2267
0.4-0.5	1197
0.5-0.6	116
0.6-0.7	29
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.6986	NPC470140
Remote Similarity	0.6959	NPC210947
Remote Similarity	0.6959	NPC470139
Remote Similarity	0.6918	NPC126634
Remote Similarity	0.6828	NPC470138
Remote Similarity	0.6828	NPC25465
Remote Similarity	0.6712	NPC235501
Remote Similarity	0.6692	NPC326248
Remote Similarity	0.6692	NPC187191
Remote Similarity	0.6641	NPC273327
Remote Similarity	0.6581	NPC327477
Remote Similarity	0.6579	NPC286696
Remote Similarity	0.649	NPC237812
Remote Similarity	0.649	NPC18223
Remote Similarity	0.6471	NPC185903
Remote Similarity	0.637	NPC155498
Remote Similarity	0.6358	NPC60537
Remote Similarity	0.6286	NPC327613
Remote Similarity	0.6222	NPC111132
Remote Similarity	0.6216	NPC180462
Remote Similarity	0.6203	NPC174020
Remote Similarity	0.618	NPC477118
Remote Similarity	0.6154	NPC313504
Remote Similarity	0.615	NPC54537
Remote Similarity	0.6145	NPC477120
Remote Similarity	0.6095	NPC472790
Remote Similarity	0.6081	NPC15566
Remote Similarity	0.6065	NPC470141
Remote Similarity	0.6023	NPC477119
Remote Similarity	0.5949	NPC167285
Remote Similarity	0.5949	NPC226184
Remote Similarity	0.5949	NPC477419
Remote Similarity	0.5949	NPC477417
Remote Similarity	0.5949	NPC76544
Remote Similarity	0.594	NPC9639
Remote Similarity	0.5939	NPC282531
Remote Similarity	0.5917	NPC124276
Remote Similarity	0.5833	NPC472833
Remote Similarity	0.5772	NPC470142
Remote Similarity	0.5731	NPC18308
Remote Similarity	0.5731	NPC472832
Remote Similarity	0.5693	NPC235866
Remote Similarity	0.5642	NPC317054

Drug Structure

External Identifiers

TTD	DIB004626
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	224.10
ALogP	-0.0309
MLogP	2.23
XLogP	1.702
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	60.19
RO5 Violation	0