NPASS drugs

Drug Information

Drug ID:	NPD604
Drug Name:
Molecular Formula:	C11H18N2O
Canonical SMILES:	CC(NC(Cc1ccc(cn1)O)C)C
Standard InCHI:	InChI=1S/C11H18N2O/c1-8(2)13-9(3)6-10-4-5-11(14)7-12-10/h4-5,7-9,13-14H,6H2,1-3H3
Standard InCHIKey:	WQRPBKUCJBWQRT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD604

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	290
0.1-0.2	6738
0.2-0.3	6918
0.3-0.4	11168
0.4-0.5	3133
0.5-0.6	1752
0.6-0.7	741
0.7-0.8	134
0.8-0.85	15
0.85-0.9	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8618	NPC220523
Intermediate Similarity	0.8493	NPC174421
Intermediate Similarity	0.8421	NPC470404
Intermediate Similarity	0.8421	NPC470394
Intermediate Similarity	0.8421	NPC470403
Intermediate Similarity	0.8312	NPC470395
Intermediate Similarity	0.8205	NPC257142
Intermediate Similarity	0.8199	NPC25899
Intermediate Similarity	0.817	NPC318935
Intermediate Similarity	0.8121	NPC473764

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Drug Structure

External Identifiers

TTD	DIB010952
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	194.14
ALogP	-0.572
MLogP	2.34
XLogP	1.826
HDA	2
HBD	2
Rotatable Bonds	8
TPSA	45.15
RO5 Violation	0