General Information of the Compound
Compound ID
CP0343535
Compound Name
(-)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol
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Structure
Formula
C9H13NO2
Molecular Weight
167.208
Canonical SMILES
CNC[C@H](O)c1ccc(O)cc1
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InChI
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
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InChIKey
YRCWQPVGYLYSOX-VIFPVBQESA-N
Physicochemical Property
logP
0.645
Rotatable Bonds
3
Heavy Atom Count
12
Polar Areas
52.49
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
12

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 139062793
ChEMBL ID
CHEMBL443893
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04763, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 4729 nM
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