Alternatived Products of [ 1438391-30-0 ]
Product Details of [ 1438391-30-0 ]
CAS No. : | 1438391-30-0 |
MDL No. : | MFCD21364765 |
Formula : |
C22H25ClN6O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | OIBVXKYKWOUGAO-UHFFFAOYSA-N |
M.W : |
424.93
|
Pubchem ID : | 66576998 |
Synonyms : |
CC-401 Hydrochloride
|
Chemical Name : | 3-(3-(2-(Piperidin-1-yl)ethoxy)phenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole hydrochloride |
Calculated chemistry of [ 1438391-30-0 ]
Physicochemical Properties
Num. heavy atoms : |
30 |
Num. arom. heavy atoms : |
20 |
Fraction Csp3 : |
0.32 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
123.9 |
TPSA : |
82.72 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.63 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
4.6 |
Log Po/w (WLOGP) : |
4.3 |
Log Po/w (MLOGP) : |
2.44 |
Log Po/w (SILICOS-IT) : |
4.24 |
Consensus Log Po/w : |
3.12 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.47 |
Solubility : |
0.00144 mg/ml ; 0.00000339 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.06 |
Solubility : |
0.000369 mg/ml ; 0.000000867 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-7.62 |
Solubility : |
0.0000103 mg/ml ; 0.0000000242 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.09 |
Safety of [ 1438391-30-0 ]