Alternatived Products of [ 52709-86-1 ]
Product Details of [ 52709-86-1 ]
CAS No. : 52709-86-1
MDL No. : MFCD00183206
Formula :
C16 H15 NO
Boiling Point :
-
Linear Structure Formula : -
InChI Key : RZCQJZFWJZHMPK-UHFFFAOYSA-N
M.W :
237.30
Pubchem ID : 104291
Synonyms :
Calculated chemistry of [ 52709-86-1 ]
Physicochemical Properties
Num. heavy atoms :
18
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.19
Num. rotatable bonds :
4
Num. H-bond acceptors :
2.0
Num. H-bond donors :
0.0
Molar Refractivity :
72.7
TPSA :
33.02 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-4.82 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.97
Log Po/w (XLOGP3) :
4.13
Log Po/w (WLOGP) :
4.01
Log Po/w (MLOGP) :
3.11
Log Po/w (SILICOS-IT) :
4.26
Consensus Log Po/w :
3.69
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.14
Solubility :
0.0171 mg/ml ; 0.000072 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.53
Solubility :
0.007 mg/ml ; 0.0000295 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-5.94
Solubility :
0.00027 mg/ml ; 0.00000114 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
2.0
Safety of [ 52709-86-1 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P305+P351+P338
UN#: N/A
Hazard Statements: H315-H319
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 52709-86-1 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Upstream synthesis route of [ 52709-86-1 ]
Downstream synthetic route of [ 52709-86-1 ]