NPASS drugs

Drug Information

Drug ID:	NPD814
Drug Name:
Molecular Formula:	C12H17NO
Canonical SMILES:	CCOc1ccc2c(c1)NCC2(C)C
Standard InCHI:	InChI=1S/C12H17NO/c1-4-14-9-5-6-10-11(7-9)13-8-12(10,2)3/h5-7,13H,4,8H2,1-3H3
Standard InCHIKey:	ITLRQEKXUKZTPG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD814

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	236
0.1-0.2	1524
0.2-0.3	9091
0.3-0.4	3574
0.4-0.5	10548
0.5-0.6	4815
0.6-0.7	1039
0.7-0.8	63
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7989	NPC243626
Intermediate Similarity	0.7989	NPC230313
Intermediate Similarity	0.7853	NPC70172
Intermediate Similarity	0.7816	NPC22476
Intermediate Similarity	0.7764	NPC469428
Intermediate Similarity	0.7753	NPC100863
Intermediate Similarity	0.7733	NPC473007
Intermediate Similarity	0.7674	NPC84478
Intermediate Similarity	0.7657	NPC474059
Intermediate Similarity	0.7602	NPC70092

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Drug Structure

External Identifiers

TTD	DIB012814
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	164014
ChEBI
CAS Number

Drug Properties

Molecular Weight	191.13
ALogP	0.704
MLogP	2.56
XLogP	2.664
HDA	1
HBD	1
Rotatable Bonds	5
TPSA	21.26
RO5 Violation	0