Alternatived Products of [ 26988-61-4 ]
Product Details of [ 26988-61-4 ]
CAS No. : 26988-61-4
MDL No. : MFCD01724570
Formula :
C24 H24 N2 O3 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : CQWAYRTZXZSUEP-NRFANRHFSA-N
M.W :
420.52
Pubchem ID : 21117270
Synonyms :
Calculated chemistry of [ 26988-61-4 ]
Physicochemical Properties
Num. heavy atoms :
30
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.17
Num. rotatable bonds :
10
Num. H-bond acceptors :
4.0
Num. H-bond donors :
3.0
Molar Refractivity :
119.37
TPSA :
117.72 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-7.86 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.19
Log Po/w (XLOGP3) :
1.41
Log Po/w (WLOGP) :
3.13
Log Po/w (MLOGP) :
3.0
Log Po/w (SILICOS-IT) :
3.69
Consensus Log Po/w :
2.69
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.12
Solubility :
0.319 mg/ml ; 0.000759 mol/l
Class :
Soluble
Log S (Ali) :
-3.49
Solubility :
0.137 mg/ml ; 0.000326 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-7.37
Solubility :
0.0000181 mg/ml ; 0.000000043 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.73
Application In Synthesis of [ 26988-61-4 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Upstream synthesis route of [ 26988-61-4 ]