Alternatived Products of [ 382137-78-2 ]
Product Details of [ 382137-78-2 ]
CAS No. : | 382137-78-2 |
MDL No. : | MFCD31700810 |
Formula : |
C27H15N3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VSHXHTKJBSJQPD-UHFFFAOYSA-N |
M.W : |
381.43
|
Pubchem ID : | 68713455 |
Synonyms : |
|
Calculated chemistry of [ 382137-78-2 ]
Physicochemical Properties
Num. heavy atoms : |
30 |
Num. arom. heavy atoms : |
24 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
116.89 |
TPSA : |
71.37 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-4.4 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.41 |
Log Po/w (XLOGP3) : |
5.96 |
Log Po/w (WLOGP) : |
6.3 |
Log Po/w (MLOGP) : |
3.8 |
Log Po/w (SILICOS-IT) : |
6.73 |
Consensus Log Po/w : |
5.24 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-6.35 |
Solubility : |
0.000169 mg/ml ; 0.000000443 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.23 |
Solubility : |
0.0000222 mg/ml ; 0.0000000583 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-10.14 |
Solubility : |
0.0000000274 mg/ml ; 0.0000000001 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.66 |
Safety of [ 382137-78-2 ]