Alternatived Products of [ 94289-37-9 ]
Product Details of [ 94289-37-9 ]
CAS No. : 94289-37-9
MDL No. : MFCD34596631
Formula :
C14 H16 Cl2 N4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : MKTIUBJGFSOANX-UHFFFAOYSA-N
M.W :
311.21
Pubchem ID : 154729216
Synonyms :
Calculated chemistry of [ 94289-37-9 ]
Physicochemical Properties
Num. heavy atoms :
20
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.0
Num. rotatable bonds :
3
Num. H-bond acceptors :
2.0
Num. H-bond donors :
4.0
Molar Refractivity :
88.34
TPSA :
99.74 Ų
Pharmacokinetics
GI absorption :
High
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) :
-6.62 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
2.23
Log Po/w (WLOGP) :
3.53
Log Po/w (MLOGP) :
3.19
Log Po/w (SILICOS-IT) :
2.09
Consensus Log Po/w :
2.21
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.42
Solubility :
0.118 mg/ml ; 0.00038 mol/l
Class :
Soluble
Log S (Ali) :
-3.96
Solubility :
0.0341 mg/ml ; 0.00011 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.39
Solubility :
0.0127 mg/ml ; 0.0000407 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
1.82