NPASS drugs

Drug Information

Drug ID:	NPD9676
Drug Name:	Imagabalin
Molecular Formula:	C9H19NO2
Canonical SMILES:	CCC[C@H](C[C@@H](CC(=O)O)N)C
Standard InCHI:	InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
Standard InCHIKey:	JXEHXYFSIOYTAH-SFYZADRCSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9676

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	47
0.1-0.2	2044
0.2-0.3	16061
0.3-0.4	8960
0.4-0.5	3248
0.5-0.6	440
0.6-0.7	73
0.7-0.8	15
0.8-0.85	2
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8333	NPC319279
Intermediate Similarity	0.807	NPC50457
Intermediate Similarity	0.7656	NPC302188
Intermediate Similarity	0.7288	NPC174246
Intermediate Similarity	0.7288	NPC43204
Intermediate Similarity	0.7288	NPC245027
Intermediate Similarity	0.7288	NPC84636
Intermediate Similarity	0.7288	NPC62045
Intermediate Similarity	0.7288	NPC162620
Intermediate Similarity	0.7288	NPC226027

Showing 1 to 10 of 160 entries

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Drug Structure

External Identifiers

TTD	DIB002648
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	173.14
ALogP	-0.5974
MLogP	2.12
XLogP	2.007
HDA	3
HBD	2
Rotatable Bonds	10
TPSA	63.32
RO5 Violation	0