Alternatived Products of [ 125572-95-4 ]
Product Details of [ 125572-95-4 ]
CAS No. : 125572-95-4
MDL No. : MFCD00149243
Formula :
C14 H24 N2 O9
Boiling Point :
-
Linear Structure Formula : -
InChI Key : VASZYFIKPKYGNC-DHTOPLTISA-N
M.W :
364.35
Pubchem ID : 2723844
Synonyms :
Calculated chemistry of [ 125572-95-4 ]
Physicochemical Properties
Num. heavy atoms :
25
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.71
Num. rotatable bonds :
10
Num. H-bond acceptors :
11.0
Num. H-bond donors :
5.0
Molar Refractivity :
83.22
TPSA :
164.91 Ų
Pharmacokinetics
GI absorption :
Low
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) :
-12.09 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.01
Log Po/w (XLOGP3) :
-5.02
Log Po/w (WLOGP) :
-0.82
Log Po/w (MLOGP) :
-1.83
Log Po/w (SILICOS-IT) :
-1.84
Consensus Log Po/w :
-1.9
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
3.0
Bioavailability Score :
0.11
Water Solubility
Log S (ESOL) :
1.72
Solubility :
19300.0 mg/ml ; 52.9 mol/l
Class :
Highly soluble
Log S (Ali) :
2.19
Solubility :
57100.0 mg/ml ; 157.0 mol/l
Class :
Highly soluble
Log S (SILICOS-IT) :
1.16
Solubility :
5300.0 mg/ml ; 14.6 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.18
Safety of [ 125572-95-4 ]