Alternatived Products of [ 85312-59-0 ]
Product Details of [ 85312-59-0 ]
CAS No. : 85312-59-0
MDL No. : MFCD09838999
Formula :
C21 H24 F2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : VULXHDGYVHCLLN-UHFFFAOYSA-N
M.W :
314.41
Pubchem ID : 612306
Synonyms :
Calculated chemistry of [ 85312-59-0 ]
Physicochemical Properties
Num. heavy atoms :
23
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.43
Num. rotatable bonds :
4
Num. H-bond acceptors :
2.0
Num. H-bond donors :
0.0
Molar Refractivity :
93.1
TPSA :
0.0 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-2.81 cm/s
Lipophilicity
Log Po/w (iLOGP) :
4.13
Log Po/w (XLOGP3) :
7.62
Log Po/w (WLOGP) :
7.55
Log Po/w (MLOGP) :
6.44
Log Po/w (SILICOS-IT) :
6.86
Consensus Log Po/w :
6.52
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-6.71
Solubility :
0.000061 mg/ml ; 0.000000194 mol/l
Class :
Poorly soluble
Log S (Ali) :
-7.46
Solubility :
0.0000109 mg/ml ; 0.0000000348 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-7.86
Solubility :
0.00000437 mg/ml ; 0.0000000139 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.31
Safety of [ 85312-59-0 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P305+P351+P338
UN#: N/A
Hazard Statements: H315-H319
Packing Group: N/A
GHS Pictogram: