Alternatived Products of [ 20554-84-1 ]
Product Details of [ 20554-84-1 ]
CAS No. : 20554-84-1
MDL No. :
Formula :
C15 H20 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : -
M.W :
248.32
Pubchem ID : -
Synonyms :
(-)-Parthenolide
Calculated chemistry of [ 20554-84-1 ]
Physicochemical Properties
Num. heavy atoms :
18
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.67
Num. rotatable bonds :
0
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
69.34
TPSA :
38.83 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.15 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.52
Log Po/w (XLOGP3) :
2.34
Log Po/w (WLOGP) :
2.76
Log Po/w (MLOGP) :
2.47
Log Po/w (SILICOS-IT) :
3.12
Consensus Log Po/w :
2.64
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.85
Solubility :
0.348 mg/ml ; 0.0014 mol/l
Class :
Soluble
Log S (Ali) :
-2.79
Solubility :
0.398 mg/ml ; 0.0016 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-2.79
Solubility :
0.402 mg/ml ; 0.00162 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
3.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
4.64