Alternatived Products of [ 42538-01-2 ]
Product Details of [ 42538-01-2 ]
CAS No. : 42538-01-2
MDL No. : MFCD00027066
Formula :
C20 H30 N2 O5
Boiling Point :
-
Linear Structure Formula : -
InChI Key : QJJULDSUCQXEDB-OTRWWLKZSA-N
M.W :
378.46
Pubchem ID : 6451893
Synonyms :
Calculated chemistry of [ 42538-01-2 ]
Physicochemical Properties
Num. heavy atoms :
27
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.55
Num. rotatable bonds :
13
Num. H-bond acceptors :
5.0
Num. H-bond donors :
3.0
Molar Refractivity :
103.15
TPSA :
104.73 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.5 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.21
Log Po/w (XLOGP3) :
2.97
Log Po/w (WLOGP) :
2.79
Log Po/w (MLOGP) :
2.12
Log Po/w (SILICOS-IT) :
2.73
Consensus Log Po/w :
2.76
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
1.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-3.36
Solubility :
0.164 mg/ml ; 0.000433 mol/l
Class :
Soluble
Log S (Ali) :
-4.83
Solubility :
0.00557 mg/ml ; 0.0000147 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-4.41
Solubility :
0.0148 mg/ml ; 0.000039 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
4.11