Alternatived Products of [ 1205-39-6 ] Product Details of [ 1205-39-6 ]
CAS No. : | 1205-39-6 | MDL No. : | MFCD01318642 |
Formula : |
C13H13N
| Boiling Point : | - |
Linear Structure Formula : | NH(C6H5)2CH2 | InChI Key : | JTMODJXOTWYBOZ-UHFFFAOYSA-N |
M.W : |
183.25
| Pubchem ID : | 10986946 |
Synonyms : | |
Calculated chemistry of [ 1205-39-6 ] Expand+
Physicochemical Properties
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 60.95 |
TPSA : | 12.03 Ų |
Pharmacokinetics
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.78 cm/s |
Lipophilicity
Log Po/w (iLOGP) : | 2.52 |
Log Po/w (XLOGP3) : | 3.72 |
Log Po/w (WLOGP) : | 3.74 |
Log Po/w (MLOGP) : | 3.61 |
Log Po/w (SILICOS-IT) : | 3.24 |
Consensus Log Po/w : | 3.37 |
Druglikeness
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Water Solubility
Log S (ESOL) : | -3.82 |
Solubility : | 0.0276 mg/ml ; 0.000151 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.66 |
Solubility : | 0.0397 mg/ml ; 0.000217 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.35 |
Solubility : | 0.000813 mg/ml ; 0.00000444 mol/l |
Class : | Moderately soluble |
Medicinal Chemistry
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.59 |