General Information of the Compound
Compound ID
CP0576184
Compound Name
3-[(2-hydroxyphenyl)methylideneamino]benzonitrile
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Formula
C14H10N2O
Molecular Weight
222.247
Canonical SMILES
Oc1ccccc1\C=N\c1cccc(c1)C#N
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InChI
InChI=1S/C14H10N2O/c15-9-11-4-3-6-13(8-11)16-10-12-5-1-2-7-14(12)17/h1-8,10,17H/b16-10+
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InChIKey
MNEKPPWOMPRBIN-MHWRWJLKSA-N
Physicochemical Property
logP
3.01448
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
56.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
17

"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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ChEMBL ID
CHEMBL5093873
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  1
1
IC50 > 50000 nM
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