NPASS drugs

Drug Information

Drug ID:	NPD9699
Drug Name:	Lamotrigine
Molecular Formula:	C9H7Cl2N5
Canonical SMILES:	Clc1cccc(c1Cl)c1nnc(=N)[nH]c1N
Standard InCHI:	InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
Standard InCHIKey:	PYZRQGJRPPTADH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD9699

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	880
0.1-0.2	9359
0.2-0.3	12192
0.3-0.4	7277
0.4-0.5	1044
0.5-0.6	129
0.6-0.7	9
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	0.6508	NPC320656
Remote Similarity	0.65	NPC77294
Remote Similarity	0.6455	NPC240134
Remote Similarity	0.6228	NPC322040
Remote Similarity	0.622	NPC125416
Remote Similarity	0.6111	NPC314141
Remote Similarity	0.6087	NPC469330
Remote Similarity	0.6038	NPC12857
Remote Similarity	0.6034	NPC108339
Remote Similarity	0.598	NPC219246
Remote Similarity	0.5962	NPC299134
Remote Similarity	0.5943	NPC325662
Remote Similarity	0.5943	NPC98269
Remote Similarity	0.5909	NPC119677
Remote Similarity	0.5909	NPC317564
Remote Similarity	0.5856	NPC169016
Remote Similarity	0.5847	NPC471319
Remote Similarity	0.5847	NPC471320
Remote Similarity	0.5826	NPC191444
Remote Similarity	0.582	NPC471310
Remote Similarity	0.5816	NPC134584
Remote Similarity	0.5755	NPC98976
Remote Similarity	0.5752	NPC258046
Remote Similarity	0.5739	NPC176858
Remote Similarity	0.5714	NPC164802
Remote Similarity	0.5702	NPC262295
Remote Similarity	0.5701	NPC139658
Remote Similarity	0.5701	NPC271642
Remote Similarity	0.5673	NPC229235
Remote Similarity	0.566	NPC122327
Remote Similarity	0.566	NPC112609
Remote Similarity	0.566	NPC113000
Remote Similarity	0.5652	NPC111233
Remote Similarity	0.5652	NPC30445
Remote Similarity	0.5603	NPC173991

Drug Structure

External Identifiers

TTD	DAP000039
DrugBank	DB00555
ChEMBL	CHEMBL741
IUPHAR/BPS	2622
PharmaGKB	PA450164
KEGG Drug	D00354
PubChem CID	3878
ChEBI	6367
CAS Number	84057-84-1

Drug Properties

Molecular Weight	255.01
ALogP	0.2995
MLogP	1.68
XLogP	3.53
HDA	5
HBD	3
Rotatable Bonds	4
TPSA	86.62
RO5 Violation	0