Alternatived Products of [ 21043-40-3 ]
Product Details of [ 21043-40-3 ]
CAS No. : | 21043-40-3 |
MDL No. : | MFCD00168029 |
Formula : |
C9H18N2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | PVMCQBPJKPMOKM-UHFFFAOYSA-N |
M.W : |
154.25
|
Pubchem ID : | 806421 |
Synonyms : |
|
Calculated chemistry of [ 21043-40-3 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
11 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
1.0 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
54.68 |
TPSA : |
15.27 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.62 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.27 |
Log Po/w (XLOGP3) : |
0.88 |
Log Po/w (WLOGP) : |
0.07 |
Log Po/w (MLOGP) : |
1.22 |
Log Po/w (SILICOS-IT) : |
1.59 |
Consensus Log Po/w : |
1.21 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.28 |
Solubility : |
8.01 mg/ml ; 0.0519 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-0.79 |
Solubility : |
25.3 mg/ml ; 0.164 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-1.52 |
Solubility : |
4.67 mg/ml ; 0.0303 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.41 |