Alternatived Products of [ 6840-21-7 ]
Product Details of [ 6840-21-7 ]
CAS No. : | 6840-21-7 |
MDL No. : | MFCD22416527 |
Formula : |
C6H6ClN3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : | 155.59 g/mol |
Pubchem ID : | - |
Synonyms : |
|
Calculated chemistry of of [ 6840-21-7 ]
Physicochemical Properties
Num. heavy atoms : |
10 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
39.95 |
TPSA : |
30.19 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.89 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
1.91 |
Log Po/w (WLOGP) : |
1.53 |
Log Po/w (MLOGP) : |
0.51 |
Log Po/w (SILICOS-IT) : |
0.58 |
Consensus Log Po/w : |
0.91 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.67 |
Solubility : |
0.33 mg/ml ; 0.00212 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.17 |
Solubility : |
1.06 mg/ml ; 0.0068 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-1.66 |
Solubility : |
3.39 mg/ml ; 0.0218 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.5 |