Alternatived Products of [ 2095433-94-4 ]
Product Details of [ 2095433-94-4 ]
CAS No. : | 2095433-94-4 |
MDL No. : | N/A |
Formula : |
C31H30Cl3N7O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | AJTGQOACYBCREM-QVLKBJGCSA-N |
M.W : |
638.97
|
Pubchem ID : | 129896819 |
Synonyms : |
THZ1 Dihydrochloride;THZ1 2HCl
|
Calculated chemistry of [ 2095433-94-4 ]
Physicochemical Properties
Num. heavy atoms : |
43 |
Num. arom. heavy atoms : |
27 |
Fraction Csp3 : |
0.1 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
177.99 |
TPSA : |
115.04 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.65 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
6.4 |
Log Po/w (WLOGP) : |
7.55 |
Log Po/w (MLOGP) : |
2.98 |
Log Po/w (SILICOS-IT) : |
4.89 |
Consensus Log Po/w : |
4.37 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-7.57 |
Solubility : |
0.0000171 mg/ml ; 0.0000000268 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-8.61 |
Solubility : |
0.00000157 mg/ml ; 0.0000000025 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-11.11 |
Solubility : |
0.000000005 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
4.18 |
Safety of [ 2095433-94-4 ]