General Information of the Compound
Compound ID
CP0403661
Compound Name
(4S)-4-(2-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine
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Structure
Formula
C10H12N2O
Molecular Weight
176.219
Canonical SMILES
Cc1ccccc1[C@H]1COC(N)=N1
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InChI
InChI=1S/C10H12N2O/c1-7-4-2-3-5-8(7)9-6-13-10(11)12-9/h2-5,9H,6H2,1H3,(H2,11,12)/t9-/m1/s1
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InChIKey
BWXAYUSVBSUOTI-SECBINFHSA-N
Physicochemical Property
logP
1.38102
Rotatable Bonds
1
Heavy Atom Count
13
Polar Areas
47.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
13

"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: 59323758
ChEMBL ID
CHEMBL3781461
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: PT03501, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 63 nM
   TI
   LI
   LO
   TS
Protein ID: PT04763, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 67 nM
   TI
   LI
   LO
   TS