Alternatived Products of [ 40127-11-5 ]
Product Details of [ 40127-11-5 ]
CAS No. : 40127-11-5
MDL No. : MFCD00058249
Formula :
C12 H20 Cl2 N6 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : FBVMDLFQVOFFHS-XRIOVQLTSA-N
M.W :
367.23
Pubchem ID : 22811858
Synonyms :
Calculated chemistry of [ 40127-11-5 ]
Physicochemical Properties
Num. heavy atoms :
23
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.33
Num. rotatable bonds :
9
Num. H-bond acceptors :
5.0
Num. H-bond donors :
5.0
Molar Refractivity :
94.54
TPSA :
162.84 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-8.28 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
0.37
Log Po/w (WLOGP) :
1.54
Log Po/w (MLOGP) :
0.12
Log Po/w (SILICOS-IT) :
-2.14
Consensus Log Po/w :
-0.02
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-1.95
Solubility :
4.13 mg/ml ; 0.0112 mol/l
Class :
Very soluble
Log S (Ali) :
-3.35
Solubility :
0.162 mg/ml ; 0.000442 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-2.46
Solubility :
1.27 mg/ml ; 0.00347 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
4.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
2.91