Alternatived Products of [ 42843-94-7 ]
Product Details of [ 42843-94-7 ]
CAS No. : 42843-94-7
MDL No. : MFCD03701355
Formula :
C23 H24 BrO2 P
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ANKBQEBRESYXDT-UHFFFAOYSA-M
M.W :
443.31
Pubchem ID : 2773637
Synonyms :
Calculated chemistry of [ 42843-94-7 ]
Physicochemical Properties
Num. heavy atoms :
27
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.17
Num. rotatable bonds :
8
Num. H-bond acceptors :
2.0
Num. H-bond donors :
0.0
Molar Refractivity :
120.45
TPSA :
39.89 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-4.9 cm/s
Lipophilicity
Log Po/w (iLOGP) :
-0.93
Log Po/w (XLOGP3) :
5.78
Log Po/w (WLOGP) :
0.94
Log Po/w (MLOGP) :
5.34
Log Po/w (SILICOS-IT) :
5.31
Consensus Log Po/w :
3.29
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-6.2
Solubility :
0.000283 mg/ml ; 0.000000638 mol/l
Class :
Poorly soluble
Log S (Ali) :
-6.39
Solubility :
0.000182 mg/ml ; 0.00000041 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-8.79
Solubility :
0.000000726 mg/ml ; 0.0000000016 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
4.62
Safety of [ 42843-94-7 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280
UN#: N/A
Hazard Statements: H302+H312+H332
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 42843-94-7 ]
* 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 [ 42843-94-7 ]