Alternatived Products of [ 1310575-53-1 ]
Product Details of [ 1310575-53-1 ]
CAS No. : 1310575-53-1
MDL No. : MFCD22380681
Formula :
C20 H21 NO4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : WBNLTUKBCCEZSD-SFHVURJKSA-N
M.W : 339.39 g/mol
Pubchem ID : 71307022
Synonyms :
1. N-Fmoc-(S)-2-(methylamino)butyric acid
Calculated chemistry of [ 1310575-53-1 ]
Physicochemical Properties
Num. heavy atoms :
25
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.3
Num. rotatable bonds :
7
Num. H-bond acceptors :
4.0
Num. H-bond donors :
1.0
Molar Refractivity :
94.88
TPSA :
66.84 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.7 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.96
Log Po/w (XLOGP3) :
3.76
Log Po/w (WLOGP) :
3.73
Log Po/w (MLOGP) :
2.78
Log Po/w (SILICOS-IT) :
2.88
Consensus Log Po/w :
3.22
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.85
Water Solubility
Log S (ESOL) :
-4.21
Solubility :
0.0211 mg/ml ; 0.0000622 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.86
Solubility :
0.00472 mg/ml ; 0.0000139 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-4.96
Solubility :
0.00376 mg/ml ; 0.0000111 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.52
Safety of [ 1310575-53-1 ]