Alternatived Products of [ 150010-20-1 ] Product Details of [ 150010-20-1 ]
CAS No. : | 150010-20-1 | MDL No. : | MFCD09753737 |
Formula : |
C5H5BrN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KYCGEJNZMHUBMX-UHFFFAOYSA-N |
M.W : |
173.01
| Pubchem ID : | 45789625 |
Synonyms : | |
Calculated chemistry of [ 150010-20-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 34.7 |
TPSA : | 25.78 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) : | -6.23 cm/s |
Lipophilicity
Log Po/w (iLOGP) : | 1.85 |
Log Po/w (XLOGP3) : | 1.59 |
Log Po/w (WLOGP) : | 1.55 |
Log Po/w (MLOGP) : | 0.72 |
Log Po/w (SILICOS-IT) : | 2.08 |
Consensus Log Po/w : | 1.56 |
Druglikeness
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Water Solubility
Log S (ESOL) : | -2.47 |
Solubility : | 0.587 mg/ml ; 0.00339 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.74 |
Solubility : | 3.13 mg/ml ; 0.0181 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.89 |
Solubility : | 0.224 mg/ml ; 0.0013 mol/l |
Class : | Soluble |
Medicinal Chemistry
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.56 |
Safety of [ 150010-20-1 ]