NPASS drugs

Drug Information

Drug ID:	NPD3110
Drug Name:	Dextromethorphan
Molecular Formula:	C18H25NO
Canonical SMILES:	COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)N(CC1)C
Standard InCHI:	InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
Standard InCHIKey:	MKXZASYAUGDDCJ-NJAFHUGGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3110

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	212
0.1-0.2	1258
0.2-0.3	3302
0.3-0.4	8363
0.4-0.5	4505
0.5-0.6	9949
0.6-0.7	2847
0.7-0.8	411
0.8-0.85	34
0.85-0.9	7
0.9-0.95	1
0.95-1	1

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC325568
High Similarity	0.9037	NPC470925
High Similarity	0.8855	NPC89769
High Similarity	0.8855	NPC126859
High Similarity	0.8855	NPC259665
High Similarity	0.8779	NPC124802
High Similarity	0.8702	NPC8305
High Similarity	0.8702	NPC66177
High Similarity	0.8702	NPC268763
Intermediate Similarity	0.8444	NPC149379

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DNC000541; DCL000773; DAP000277
DrugBank	DB00514
ChEMBL	CHEMBL52440
IUPHAR/BPS	6953
PharmaGKB	PA449273
KEGG Drug	D03742
PubChem CID	5462351; 5360696
ChEBI	92579
CAS Number	125-71-3

Drug Properties

Molecular Weight	271.19
ALogP	-0.591
MLogP	3.22
XLogP	4.207
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	12.47
RO5 Violation	0