Alternatived Products of [ 50632-89-8 ]
Product Details of [ 50632-89-8 ]
CAS No. : 50632-89-8
MDL No. : MFCD00065278
Formula :
C13 H15 N3 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : AJHCSUXXECOXOY-LLVKDONJSA-N
M.W :
261.28
Pubchem ID : 7091279
Synonyms :
Calculated chemistry of [ 50632-89-8 ]
Physicochemical Properties
Num. heavy atoms :
19
Num. arom. heavy atoms :
9
Fraction Csp3 :
0.23
Num. rotatable bonds :
6
Num. H-bond acceptors :
4.0
Num. H-bond donors :
4.0
Molar Refractivity :
69.97
TPSA :
108.21 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) :
-9.75 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.53
Log Po/w (XLOGP3) :
-2.61
Log Po/w (WLOGP) :
0.24
Log Po/w (MLOGP) :
-0.21
Log Po/w (SILICOS-IT) :
1.05
Consensus Log Po/w :
-0.2
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
0.23
Solubility :
444.0 mg/ml ; 1.7 mol/l
Class :
Highly soluble
Log S (Ali) :
0.88
Solubility :
2000.0 mg/ml ; 7.67 mol/l
Class :
Highly soluble
Log S (SILICOS-IT) :
-3.16
Solubility :
0.181 mg/ml ; 0.000692 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.4