Alternatived Products of [ 1094614-85-3 ]
Product Details of [ 1094614-85-3 ]
CAS No. : | 1094614-85-3 |
MDL No. : | MFCD18074528 |
Formula : |
C27H28N4O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ZGXOBLVQIVXKEB-UHFFFAOYSA-N |
M.W : |
440.54
|
Pubchem ID : | 135659062 |
Synonyms : |
BIX 02189
|
Calculated chemistry of [ 1094614-85-3 ]
Physicochemical Properties
Num. heavy atoms : |
33 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.19 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
136.34 |
TPSA : |
64.68 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.48 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.22 |
Log Po/w (XLOGP3) : |
3.53 |
Log Po/w (WLOGP) : |
3.47 |
Log Po/w (MLOGP) : |
2.74 |
Log Po/w (SILICOS-IT) : |
3.63 |
Consensus Log Po/w : |
3.32 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.74 |
Solubility : |
0.00807 mg/ml ; 0.0000183 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.57 |
Solubility : |
0.0118 mg/ml ; 0.0000268 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-8.46 |
Solubility : |
0.00000151 mg/ml ; 0.0000000034 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.8 |
Safety of [ 1094614-85-3 ]