Alternatived Products of [ 391906-83-5 ] Product Details of [ 391906-83-5 ]
CAS No. : | 391906-83-5 | MDL No. : | MFCD20693745 |
Formula : |
C11H10N2O
| Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MJTHRNDBNYACBS-UHFFFAOYSA-N |
M.W : |
186.21
| Pubchem ID : | 11217668 |
Synonyms : | |
Calculated chemistry of [ 391906-83-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 55.16 |
TPSA : | 48.14 Ų |
Pharmacokinetics
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.99 cm/s |
Lipophilicity
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | 2.03 |
Log Po/w (WLOGP) : | 2.46 |
Log Po/w (MLOGP) : | 1.53 |
Log Po/w (SILICOS-IT) : | 1.8 |
Consensus Log Po/w : | 1.95 |
Druglikeness
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Water Solubility
Log S (ESOL) : | -2.78 |
Solubility : | 0.312 mg/ml ; 0.00168 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.67 |
Solubility : | 0.399 mg/ml ; 0.00214 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.92 |
Solubility : | 0.0222 mg/ml ; 0.000119 mol/l |
Class : | Soluble |
Medicinal Chemistry
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.31 |
Safety of [ 391906-83-5 ]