Alternatived Products of [ 1621019-96-2 ]
Product Details of [ 1621019-96-2 ]
CAS No. : | 1621019-96-2 |
MDL No. : | MFCD28411687 |
Formula : |
C28H24BF4N
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LGNMSOXRNBFBGX-UHFFFAOYSA-N |
M.W : |
461.30
|
Pubchem ID : | 74766000 |
Synonyms : |
|
Calculated chemistry of [ 1621019-96-2 ]
Physicochemical Properties
Num. heavy atoms : |
34 |
Num. arom. heavy atoms : |
26 |
Fraction Csp3 : |
0.11 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
135.64 |
TPSA : |
3.88 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-1.83 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
10.26 |
Log Po/w (WLOGP) : |
9.84 |
Log Po/w (MLOGP) : |
6.68 |
Log Po/w (SILICOS-IT) : |
7.29 |
Consensus Log Po/w : |
6.81 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-9.6 |
Solubility : |
0.000000116 mg/ml ; 0.0000000003 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-10.28 |
Solubility : |
0.0000000242 mg/ml ; 0.0000000001 mol/l |
Class : |
Insoluble |
Log S (SILICOS-IT) : |
-10.69 |
Solubility : |
0.0000000094 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
3.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.83 |
Safety of [ 1621019-96-2 ]