Alternatived Products of [ 15687-27-1 ]
Product Details of [ 15687-27-1 ]
CAS No. : 15687-27-1
MDL No. : MFCD00010393
Formula :
C13 H18 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : HEFNNWSXXWATRW-UHFFFAOYSA-N
M.W :
206.28
Pubchem ID : 3672
Synonyms :
DL-Ibuprofen;NSC 256857;Ibuprofen, Advil, Motrin, Nurofen, Brufen;U-18753;(±)-Ibuprofen
Chemical Name : 2-(4-Isobutylphenyl)propanoic acid
Calculated chemistry of [ 15687-27-1 ]
Physicochemical Properties
Num. heavy atoms :
15
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.46
Num. rotatable bonds :
4
Num. H-bond acceptors :
2.0
Num. H-bond donors :
1.0
Molar Refractivity :
62.18
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) :
-5.07 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.36
Log Po/w (XLOGP3) :
3.5
Log Po/w (WLOGP) :
3.07
Log Po/w (MLOGP) :
3.13
Log Po/w (SILICOS-IT) :
3.15
Consensus Log Po/w :
3.04
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-3.36
Solubility :
0.0909 mg/ml ; 0.000441 mol/l
Class :
Soluble
Log S (Ali) :
-3.97
Solubility :
0.0223 mg/ml ; 0.000108 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.44
Solubility :
0.0749 mg/ml ; 0.000363 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.92
Application In Synthesis of [ 15687-27-1 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Upstream synthesis route of [ 15687-27-1 ]