Alternatived Products of [ 377727-87-2 ]
Product Details of [ 377727-87-2 ]
CAS No. : | 377727-87-2 |
MDL No. : | MFCD17167056 |
Formula : |
C25H29N9O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DTYWJKSSUANMHD-UHFFFAOYSA-N |
M.W : |
503.56
|
Pubchem ID : | 10117987 |
Synonyms : |
SCH-420814;MK-3814;Privadenant
|
Calculated chemistry of [ 377727-87-2 ]
Physicochemical Properties
Num. heavy atoms : |
37 |
Num. arom. heavy atoms : |
23 |
Fraction Csp3 : |
0.36 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
145.22 |
TPSA : |
125.0 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-8.04 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.08 |
Log Po/w (XLOGP3) : |
1.88 |
Log Po/w (WLOGP) : |
1.41 |
Log Po/w (MLOGP) : |
0.48 |
Log Po/w (SILICOS-IT) : |
0.51 |
Consensus Log Po/w : |
1.67 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-4.01 |
Solubility : |
0.0489 mg/ml ; 0.0000972 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.13 |
Solubility : |
0.0376 mg/ml ; 0.0000746 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.0 |
Solubility : |
0.000498 mg/ml ; 0.000000989 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.01 |
Safety of [ 377727-87-2 ]