Alternatived Products of [ 128-57-4 ]
Product Details of [ 128-57-4 ]
CAS No. : 128-57-4
MDL No. : MFCD00151528
Formula :
C42 H38 O20
Boiling Point :
-
Linear Structure Formula : -
InChI Key : IPQVTOJGNYVQEO-AIFLABODSA-N
M.W : 862.74 g/mol
Pubchem ID : 91440
Synonyms :
Calculated chemistry of [ 128-57-4 ]
Physicochemical Properties
Num. heavy atoms :
62
Num. arom. heavy atoms :
24
Fraction Csp3 :
0.33
Num. rotatable bonds :
9
Num. H-bond acceptors :
20.0
Num. H-bond donors :
12.0
Molar Refractivity :
202.8
TPSA :
347.96 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-10.71 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.29
Log Po/w (XLOGP3) :
1.2
Log Po/w (WLOGP) :
-1.1
Log Po/w (MLOGP) :
-3.15
Log Po/w (SILICOS-IT) :
-0.74
Consensus Log Po/w :
-0.5
Druglikeness
Lipinski :
3.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
5.0
Bioavailability Score :
0.11
Water Solubility
Log S (ESOL) :
-5.64
Solubility :
0.00199 mg/ml ; 0.0000023 mol/l
Class :
Moderately soluble
Log S (Ali) :
-8.1
Solubility :
0.0000068 mg/ml ; 0.0000000079 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-2.9
Solubility :
1.07 mg/ml ; 0.00124 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
7.51