Alternatived Products of [ 77532-88-8 ] Product Details of [ 77532-88-8 ]
CAS No. : | 77532-88-8 | MDL No. : | MFCD10699538 |
Formula : |
C8H4ClNO
| Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PAYXNEOSNJICEG-UHFFFAOYSA-N |
M.W : |
165.58
| Pubchem ID : | 20296649 |
Synonyms : | |
Calculated chemistry of [ 77532-88-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.55 |
TPSA : | 40.86 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) : | -6.08 cm/s |
Lipophilicity
Log Po/w (iLOGP) : | 1.43 |
Log Po/w (XLOGP3) : | 1.73 |
Log Po/w (WLOGP) : | 2.02 |
Log Po/w (MLOGP) : | 1.35 |
Log Po/w (SILICOS-IT) : | 2.59 |
Consensus Log Po/w : | 1.83 |
Druglikeness
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Water Solubility
Log S (ESOL) : | -2.29 |
Solubility : | 0.841 mg/ml ; 0.00508 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.2 |
Solubility : | 1.03 mg/ml ; 0.00624 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.04 |
Solubility : | 0.151 mg/ml ; 0.000912 mol/l |
Class : | Soluble |
Medicinal Chemistry
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.51 |
Safety of [ 77532-88-8 ]
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |  |