NPASS drugs

Drug Information

Drug ID:	NPD9376
Drug Name:	4-Dimethylaminophenol
Molecular Formula:	C8H11NO
Canonical SMILES:	CN(c1ccc(cc1)O)C
Standard InCHI:	"InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3"
Standard InCHIKey:	JVVRCYWZTJLJSG-UHFFFAOYSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9376

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	130461
0.1-0.2	72655
0.2-0.3	8332
0.3-0.4	267
0.4-0.5	21
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5833	NPC157213
Remote Similarity	0.5833	NPC610738

Drug Structure

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	137.08
ALogP	-0.2425
MLogP	2.12
XLogP	1.432
HDA	1
HBD	1
Rotatable Bonds	4
TPSA	23.47
RO5 Violation	0