Alternatived Products of [ 952479-72-0 ]
Product Details of [ 952479-72-0 ]
CAS No. : 952479-72-0
MDL No. : MFCD23705459
Formula :
C9 H7 ClN2 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : SDKHCZIWSGBXRM-UHFFFAOYSA-N
M.W :
210.62
Pubchem ID : 57425145
Synonyms :
Calculated chemistry of [ 952479-72-0 ]
Physicochemical Properties
Num. heavy atoms :
14
Num. arom. heavy atoms :
9
Fraction Csp3 :
0.11
Num. rotatable bonds :
2
Num. H-bond acceptors :
3.0
Num. H-bond donors :
1.0
Molar Refractivity :
52.38
TPSA :
54.98 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.14 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.75
Log Po/w (XLOGP3) :
2.03
Log Po/w (WLOGP) :
2.0
Log Po/w (MLOGP) :
1.61
Log Po/w (SILICOS-IT) :
2.47
Consensus Log Po/w :
1.97
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.77
Solubility :
0.359 mg/ml ; 0.0017 mol/l
Class :
Soluble
Log S (Ali) :
-2.81
Solubility :
0.324 mg/ml ; 0.00154 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.61
Solubility :
0.0517 mg/ml ; 0.000245 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.68
Safety of [ 952479-72-0 ]
Application In Synthesis of [ 952479-72-0 ]
* 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.
Downstream synthetic route of [ 952479-72-0 ]
1
[ 98968-68-4 ]
[ 952479-72-0 ]