Alternatived Products of [ 178631-05-5 ]
Product Details of [ 178631-05-5 ]
CAS No. : | 178631-05-5 |
MDL No. : | MFCD12964976 |
Formula : |
C10H19IN2
|
Boiling Point : |
- |
Linear Structure Formula : | C6H13C3H3N2CH3I |
InChI Key : | CZIUVCSYOGFUPH-UHFFFAOYSA-M |
M.W : |
294.18
|
Pubchem ID : | 12036651 |
Synonyms : |
|
Calculated chemistry of [ 178631-05-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
5 |
Fraction Csp3 : |
0.7 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
67.34 |
TPSA : |
8.81 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.77 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.6 |
Log Po/w (XLOGP3) : |
3.27 |
Log Po/w (WLOGP) : |
-1.1 |
Log Po/w (MLOGP) : |
2.2 |
Log Po/w (SILICOS-IT) : |
1.6 |
Consensus Log Po/w : |
1.31 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.68 |
Solubility : |
0.0617 mg/ml ; 0.00021 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.13 |
Solubility : |
0.218 mg/ml ; 0.000742 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.38 |
Solubility : |
1.23 mg/ml ; 0.00418 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
1.84 |
Safety of [ 178631-05-5 ]