Alternatived Products of [ 601514-19-6 ]
Product Details of [ 601514-19-6 ]
CAS No. : 601514-19-6
MDL No. : MFCD09037535
Formula :
C18 H14 N4 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : VPVLEBIVXZSOMQ-UHFFFAOYSA-N
M.W :
318.33
Pubchem ID : 9549289
Synonyms :
Calculated chemistry of [ 601514-19-6 ]
Physicochemical Properties
Num. heavy atoms :
24
Num. arom. heavy atoms :
21
Fraction Csp3 :
0.0
Num. rotatable bonds :
3
Num. H-bond acceptors :
4.0
Num. H-bond donors :
3.0
Molar Refractivity :
92.27
TPSA :
97.05 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.01 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.13
Log Po/w (XLOGP3) :
3.15
Log Po/w (WLOGP) :
3.71
Log Po/w (MLOGP) :
2.08
Log Po/w (SILICOS-IT) :
2.81
Consensus Log Po/w :
2.78
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.25
Solubility :
0.018 mg/ml ; 0.0000565 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.86
Solubility :
0.00441 mg/ml ; 0.0000139 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.36
Solubility :
0.000139 mg/ml ; 0.000000438 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.69
Safety of [ 601514-19-6 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P305+P351+P338
UN#: N/A
Hazard Statements: H302-H319
Packing Group: N/A
GHS Pictogram: