Alternatived Products of [ 1219168-18-9 ]
Product Details of [ 1219168-18-9 ]
CAS No. : | 1219168-18-9 |
MDL No. : | MFCD11112197 |
Formula : |
C24H27Cl2N5O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | RJDVIJJQKMGPMV-UHFFFAOYSA-N |
M.W : |
472.41
|
Pubchem ID : | 49761481 |
Synonyms : |
Compound C dihydrochloride;BML-275 dihydrochloride;CpdC;Compound C;BML-275;Dorsomorphin (hydrochloride);Dorsomorphin dihydrochloride
|
Calculated chemistry of [ 1219168-18-9 ]
Physicochemical Properties
Num. heavy atoms : |
32 |
Num. arom. heavy atoms : |
21 |
Fraction Csp3 : |
0.29 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
135.61 |
TPSA : |
55.55 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.66 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
4.96 |
Log Po/w (WLOGP) : |
5.55 |
Log Po/w (MLOGP) : |
3.02 |
Log Po/w (SILICOS-IT) : |
3.64 |
Consensus Log Po/w : |
3.43 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.98 |
Solubility : |
0.000491 mg/ml ; 0.00000104 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.86 |
Solubility : |
0.000645 mg/ml ; 0.00000137 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-7.57 |
Solubility : |
0.0000127 mg/ml ; 0.0000000269 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.21 |
Safety of [ 1219168-18-9 ]