Alternatived Products of [ 50892-23-4 ]
Product Details of [ 50892-23-4 ]
CAS No. : 50892-23-4
MDL No. : MFCD00191335
Formula :
C14 H14 ClN3 O2 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : SZRPDCCEHVWOJX-UHFFFAOYSA-N
M.W :
323.80
Pubchem ID : 5694
Synonyms :
Wy-14643;NSC 310038
Calculated chemistry of [ 50892-23-4 ]
Physicochemical Properties
Num. heavy atoms :
21
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.21
Num. rotatable bonds :
5
Num. H-bond acceptors :
4.0
Num. H-bond donors :
2.0
Molar Refractivity :
84.82
TPSA :
100.41 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-5.29 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.18
Log Po/w (XLOGP3) :
4.21
Log Po/w (WLOGP) :
3.67
Log Po/w (MLOGP) :
1.93
Log Po/w (SILICOS-IT) :
3.12
Consensus Log Po/w :
3.02
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-4.59
Solubility :
0.00827 mg/ml ; 0.0000255 mol/l
Class :
Moderately soluble
Log S (Ali) :
-6.03
Solubility :
0.000303 mg/ml ; 0.000000936 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-5.48
Solubility :
0.00108 mg/ml ; 0.00000333 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.77
Application In Synthesis of [ 50892-23-4 ]
* 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 [ 50892-23-4 ]