Alternatived Products of [ 87771-41-3 ]
Product Details of [ 87771-41-3 ]
CAS No. : 87771-41-3
MDL No. : MFCD00134683
Formula :
C11 H14 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : MNEFLNSJCTVLTJ-UHFFFAOYSA-N
M.W : 178.23
Pubchem ID : 13531419
Synonyms :
Calculated chemistry of [ 87771-41-3 ]
Physicochemical Properties
Num. heavy atoms :
13
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.36
Num. rotatable bonds :
2
Num. H-bond acceptors :
2.0
Num. H-bond donors :
1.0
Molar Refractivity :
52.26
TPSA :
37.3 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) :
-6.33 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.98
Log Po/w (XLOGP3) :
1.49
Log Po/w (WLOGP) :
2.01
Log Po/w (MLOGP) :
1.76
Log Po/w (SILICOS-IT) :
2.4
Consensus Log Po/w :
1.93
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.09
Solubility :
1.44 mg/ml ; 0.00807 mol/l
Class :
Soluble
Log S (Ali) :
-1.88
Solubility :
2.35 mg/ml ; 0.0132 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-2.98
Solubility :
0.187 mg/ml ; 0.00105 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.35