NPASS drugs

Drug Information

Drug ID:	NPD9509
Drug Name:
Molecular Formula:	C8H9NO3
Canonical SMILES:	COC(=O)c1ccc(c(c1)N)O
Standard InCHI:	InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3
Standard InCHIKey:	VNQABZCSYCTZMS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9509

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	163
0.1-0.2	1226
0.2-0.3	4100
0.3-0.4	8332
0.4-0.5	4022
0.5-0.6	11031
0.6-0.7	1951
0.7-0.8	60
0.8-0.85	4
0.85-0.9	0
0.9-0.95	1
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	0.9353	NPC314252
Intermediate Similarity	0.8425	NPC181526
Intermediate Similarity	0.811	NPC315631
Intermediate Similarity	0.8069	NPC313466
Intermediate Similarity	0.8041	NPC316574
Intermediate Similarity	0.7914	NPC229353
Intermediate Similarity	0.78	NPC43218
Intermediate Similarity	0.7798	NPC98416
Intermediate Similarity	0.777	NPC131192
Intermediate Similarity	0.7727	NPC323798

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD	DIB012491
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10815
ChEBI
CAS Number

Drug Properties

Molecular Weight	167.06
ALogP	-1.199
MLogP	1.9
XLogP	0.79
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	72.55
RO5 Violation	0