Alternatived Products of [ 1204144-28-4 ]
Product Details of [ 1204144-28-4 ]
CAS No. : 1204144-28-4
MDL No. :
Formula :
C21 H21 N3 O2 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : MCUJKPPARUPFJM-UWCCDQBKSA-N
M.W :
379.48
Pubchem ID : 58423153
Synonyms :
Calculated chemistry of [ 1204144-28-4 ]
Physicochemical Properties
Num. heavy atoms :
27
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.24
Num. rotatable bonds :
3
Num. H-bond acceptors :
3.0
Num. H-bond donors :
2.0
Molar Refractivity :
116.72
TPSA :
100.73 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.09 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.37
Log Po/w (XLOGP3) :
3.56
Log Po/w (WLOGP) :
2.73
Log Po/w (MLOGP) :
2.38
Log Po/w (SILICOS-IT) :
3.16
Consensus Log Po/w :
2.84
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.57
Solubility :
0.0103 mg/ml ; 0.0000271 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.36
Solubility :
0.00165 mg/ml ; 0.00000436 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-5.79
Solubility :
0.000618 mg/ml ; 0.00000163 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
4.07
Safety of [ 1204144-28-4 ]
Application In Synthesis of [ 1204144-28-4 ]
* 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.
Downstream synthetic route of [ 1204144-28-4 ]