NPASS drugs

Drug Information

Drug ID:	NPD988
Drug Name:	imepitoin
Molecular Formula:	C13H14ClN3O2
Canonical SMILES:	O=C1N=C(CN1c1ccc(cc1)Cl)N1CCOCC1
Standard InCHI:	InChI=1S/C13H14ClN3O2/c14-10-1-3-11(4-2-10)17-9-12(15-13(17)18)16-5-7-19-8-6-16/h1-4H,5-9H2
Standard InCHIKey:	IQHYCZKIFIHTAI-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD988

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	217
0.1-0.2	9536
0.2-0.3	14055
0.3-0.4	4177
0.4-0.5	2538
0.5-0.6	350
0.6-0.7	17
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	0.6861	NPC125416
Remote Similarity	0.6667	NPC325599
Remote Similarity	0.6324	NPC20322
Remote Similarity	0.6301	NPC328683
Remote Similarity	0.6301	NPC283130
Remote Similarity	0.6242	NPC469949
Remote Similarity	0.6241	NPC326792
Remote Similarity	0.6229	NPC47596
Remote Similarity	0.6207	NPC316582
Remote Similarity	0.6197	NPC288232
Remote Similarity	0.6165	NPC75496
Remote Similarity	0.6159	NPC164802
Remote Similarity	0.6104	NPC313352
Remote Similarity	0.6058	NPC313810
Remote Similarity	0.6029	NPC474430
Remote Similarity	0.6012	NPC321617
Remote Similarity	0.6	NPC31651
Remote Similarity	0.5988	NPC324445
Remote Similarity	0.5986	NPC317564
Remote Similarity	0.5974	NPC207428
Remote Similarity	0.597	NPC317642
Remote Similarity	0.5949	NPC469560
Remote Similarity	0.5944	NPC296163
Remote Similarity	0.5893	NPC315257
Remote Similarity	0.5868	NPC471132
Remote Similarity	0.5862	NPC116961
Remote Similarity	0.585	NPC228515
Remote Similarity	0.5844	NPC226662
Remote Similarity	0.5808	NPC117032
Remote Similarity	0.5782	NPC192209
Remote Similarity	0.5776	NPC470301
Remote Similarity	0.5759	NPC300299
Remote Similarity	0.5725	NPC291610
Remote Similarity	0.5724	NPC314141
Remote Similarity	0.5714	NPC307456
Remote Similarity	0.5714	NPC478079
Remote Similarity	0.5706	NPC172937
Remote Similarity	0.5706	NPC94167
Remote Similarity	0.5698	NPC68650
Remote Similarity	0.5677	NPC321053
Remote Similarity	0.5655	NPC66936
Remote Similarity	0.564	NPC477591
Remote Similarity	0.5625	NPC471123
Remote Similarity	0.5625	NPC15839
Remote Similarity	0.5617	NPC207554
Remote Similarity	0.5616	NPC187036
Remote Similarity	0.5614	NPC84317
Remote Similarity	0.5613	NPC476950
Remote Similarity	0.5612	NPC329375
Remote Similarity	0.5603	NPC313362
Remote Similarity	0.5602	NPC470440

Drug Structure

External Identifiers

TTD	DIB003127
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	279.08
ALogP	-0.8044
MLogP	2.23
XLogP	1.922
HDA	5
HBD	0
Rotatable Bonds	3
TPSA	45.14
RO5 Violation	0