Alternatived Products of [ 3715-16-0 ]
Product Details of [ 3715-16-0 ]
CAS No. : 3715-16-0
MDL No. : MFCD00055777
Formula :
C4H7(15N)O4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : CKLJMWTZIZZHCS-KPHKZEKTSA-N
M.W :
134.10
Pubchem ID : 16212100
Synonyms :
Calculated chemistry of [ 3715-16-0 ]
Physicochemical Properties
Num. heavy atoms :
9
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.5
Num. rotatable bonds :
3
Num. H-bond acceptors :
5.0
Num. H-bond donors :
3.0
Molar Refractivity :
27.59
TPSA :
100.62 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-9.88 cm/s
Lipophilicity
Log Po/w (iLOGP) :
-0.09
Log Po/w (XLOGP3) :
-3.89
Log Po/w (WLOGP) :
-1.13
Log Po/w (MLOGP) :
-3.59
Log Po/w (SILICOS-IT) :
-1.49
Consensus Log Po/w :
-2.04
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
3.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
1.98
Solubility :
12700.0 mg/ml ; 94.9 mol/l
Class :
Highly soluble
Log S (Ali) :
2.37
Solubility :
31600.0 mg/ml ; 236.0 mol/l
Class :
Highly soluble
Log S (SILICOS-IT) :
1.31
Solubility :
2750.0 mg/ml ; 20.5 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.8