Alternatived Products of [ 119171-18-5 ]
Product Details of [ 119171-18-5 ]
CAS No. : | 119171-18-5 |
MDL No. : | MFCD08276385 |
Formula : |
C7H13IN2
|
Boiling Point : |
- |
Linear Structure Formula : | CH3(C3H3N2)(C3H7)I |
InChI Key : | IVCMUVGRRDWTDK-UHFFFAOYSA-M |
M.W : |
252.10
|
Pubchem ID : | 12971008 |
Synonyms : |
|
Calculated chemistry of [ 119171-18-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
10 |
Num. arom. heavy atoms : |
5 |
Fraction Csp3 : |
0.57 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
52.92 |
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) : |
-6.54 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-0.41 |
Log Po/w (XLOGP3) : |
1.83 |
Log Po/w (WLOGP) : |
-2.27 |
Log Po/w (MLOGP) : |
1.32 |
Log Po/w (SILICOS-IT) : |
0.56 |
Consensus Log Po/w : |
0.21 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.79 |
Solubility : |
0.405 mg/ml ; 0.00161 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-1.64 |
Solubility : |
5.84 mg/ml ; 0.0232 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-1.13 |
Solubility : |
18.7 mg/ml ; 0.0743 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
1.53 |
Safety of [ 119171-18-5 ]