Alternatived Products of [ 1127-76-0 ]
Product Details of [ 1127-76-0 ]
CAS No. : | 1127-76-0 |
MDL No. : | MFCD00004049 |
Formula : |
C12H12
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | ZMXIYERNXPIYFR-UHFFFAOYSA-N |
M.W : |
156.22
|
Pubchem ID : | 14315 |
Synonyms : |
|
Calculated chemistry of [ 1127-76-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
10 |
Fraction Csp3 : |
0.17 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
53.72 |
TPSA : |
0.0 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-4.13 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.4 |
Log Po/w (XLOGP3) : |
4.4 |
Log Po/w (WLOGP) : |
3.4 |
Log Po/w (MLOGP) : |
4.83 |
Log Po/w (SILICOS-IT) : |
3.84 |
Consensus Log Po/w : |
3.77 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.13 |
Solubility : |
0.0115 mg/ml ; 0.0000739 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.12 |
Solubility : |
0.0119 mg/ml ; 0.0000764 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.85 |
Solubility : |
0.00221 mg/ml ; 0.0000141 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
1.0 |