Alternatived Products of [ 861299-14-1 ] Product Details of [ 861299-14-1 ]
CAS No. : | 861299-14-1 | MDL No. : | MFCD06801386 |
Formula : |
C7H9Cl2NO
| Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZWGTWKFPYRUXKT-UHFFFAOYSA-N |
M.W : |
194.06
| Pubchem ID : | 46739574 |
Synonyms : | |
Calculated chemistry of [ 861299-14-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.31 |
TPSA : | 35.25 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) : | -5.6 cm/s |
Lipophilicity
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.66 |
Log Po/w (WLOGP) : | 2.74 |
Log Po/w (MLOGP) : | 2.06 |
Log Po/w (SILICOS-IT) : | 1.75 |
Consensus Log Po/w : | 1.84 |
Druglikeness
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Water Solubility
Log S (ESOL) : | -3.06 |
Solubility : | 0.17 mg/ml ; 0.000878 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.05 |
Solubility : | 0.172 mg/ml ; 0.000888 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.77 |
Solubility : | 0.33 mg/ml ; 0.0017 mol/l |
Class : | Soluble |
Medicinal Chemistry
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.39 |
Safety of [ 861299-14-1 ]