Alternatived Products of [ 29385-43-1 ]
Product Details of [ 29385-43-1 ]
CAS No. : | 29385-43-1 |
MDL No. : | MFCD00167158 |
Formula : |
C7H7N3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | CMGDVUCDZOBDNL-UHFFFAOYSA-N |
M.W : |
133.15
|
Pubchem ID : | 122499 |
Synonyms : |
|
Calculated chemistry of [ 29385-43-1 ]
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.14 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
77.71 |
TPSA : |
83.14 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.85 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.03 |
Log Po/w (XLOGP3) : |
2.92 |
Log Po/w (WLOGP) : |
2.53 |
Log Po/w (MLOGP) : |
2.66 |
Log Po/w (SILICOS-IT) : |
2.03 |
Consensus Log Po/w : |
2.43 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.0 |
Solubility : |
0.0268 mg/ml ; 0.000101 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.33 |
Solubility : |
0.0125 mg/ml ; 0.0000471 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-2.89 |
Solubility : |
0.342 mg/ml ; 0.00129 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.17 |