Alternatived Products of [ 1093100-40-3 ]
Product Details of [ 1093100-40-3 ]
CAS No. : 1093100-40-3
MDL No. : MFCD22571725
Formula :
C26 H19 ClN8
Boiling Point :
-
Linear Structure Formula : -
InChI Key : KKVYYGGCHJGEFJ-UHFFFAOYSA-N
M.W :
478.94
Pubchem ID : 44223999
Synonyms :
B-Raf inhibitor 1
Calculated chemistry of [ 1093100-40-3 ]
Physicochemical Properties
Num. heavy atoms :
35
Num. arom. heavy atoms :
31
Fraction Csp3 :
0.04
Num. rotatable bonds :
5
Num. H-bond acceptors :
5.0
Num. H-bond donors :
3.0
Molar Refractivity :
139.28
TPSA :
104.3 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-5.23 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.78
Log Po/w (XLOGP3) :
5.62
Log Po/w (WLOGP) :
6.41
Log Po/w (MLOGP) :
3.14
Log Po/w (SILICOS-IT) :
4.86
Consensus Log Po/w :
4.56
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-6.68
Solubility :
0.000101 mg/ml ; 0.000000211 mol/l
Class :
Poorly soluble
Log S (Ali) :
-7.57
Solubility :
0.0000128 mg/ml ; 0.0000000267 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-11.6
Solubility :
0.0000000012 mg/ml ; 0.0 mol/l
Class :
Insoluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.45
Safety of [ 1093100-40-3 ]
Application In Synthesis of [ 1093100-40-3 ]
* 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 [ 1093100-40-3 ]