Alternatived Products of [ 100155-73-5 ]
Product Details of [ 100155-73-5 ]
CAS No. : | 100155-73-5 |
MDL No. : | MFCD09802324 |
Formula : |
C8H12N2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ARIBPNACTHQUIK-UHFFFAOYSA-N |
M.W : |
136.19
|
Pubchem ID : | 22736921 |
Synonyms : |
|
Calculated chemistry of [ 100155-73-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
10 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.38 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
41.52 |
TPSA : |
38.91 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.66 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.8 |
Log Po/w (XLOGP3) : |
0.67 |
Log Po/w (WLOGP) : |
1.17 |
Log Po/w (MLOGP) : |
0.55 |
Log Po/w (SILICOS-IT) : |
1.42 |
Consensus Log Po/w : |
1.12 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.42 |
Solubility : |
5.2 mg/ml ; 0.0382 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.06 |
Solubility : |
11.8 mg/ml ; 0.0864 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-2.48 |
Solubility : |
0.456 mg/ml ; 0.00335 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.87 |
Safety of [ 100155-73-5 ]