Alternatived Products of [ 1154762-01-2 ]
Product Details of [ 1154762-01-2 ]
CAS No. : 1154762-01-2
MDL No. : MFCD19237183
Formula :
C9 H11 BF2 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : CYPWTSVBLPSQDE-UHFFFAOYSA-N
M.W :
215.99
Pubchem ID : 54758892
Synonyms :
Calculated chemistry of [ 1154762-01-2 ]
Physicochemical Properties
Num. heavy atoms :
15
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.33
Num. rotatable bonds :
3
Num. H-bond acceptors :
5.0
Num. H-bond donors :
2.0
Molar Refractivity :
52.29
TPSA :
49.69 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) :
-6.34 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
1.8
Log Po/w (WLOGP) :
1.27
Log Po/w (MLOGP) :
1.49
Log Po/w (SILICOS-IT) :
0.64
Consensus Log Po/w :
1.04
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.41
Solubility :
0.838 mg/ml ; 0.00388 mol/l
Class :
Soluble
Log S (Ali) :
-2.46
Solubility :
0.745 mg/ml ; 0.00345 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-2.42
Solubility :
0.825 mg/ml ; 0.00382 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.36
Safety of [ 1154762-01-2 ]