Alternatived Products of [ 58123-72-1 ]
Product Details of [ 58123-72-1 ]
CAS No. : 58123-72-1
MDL No. : MFCD06637386
Formula :
C7 H4 ClIO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : UTKNSLUWERDCPS-UHFFFAOYSA-N
M.W :
282.46
Pubchem ID : 18953341
Synonyms :
Calculated chemistry of [ 58123-72-1 ]
Physicochemical Properties
Num. heavy atoms :
11
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.0
Num. rotatable bonds :
1
Num. H-bond acceptors :
2.0
Num. H-bond donors :
1.0
Molar Refractivity :
51.13
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) :
-6.08 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.68
Log Po/w (XLOGP3) :
2.73
Log Po/w (WLOGP) :
2.64
Log Po/w (MLOGP) :
3.09
Log Po/w (SILICOS-IT) :
2.83
Consensus Log Po/w :
2.59
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.56
Water Solubility
Log S (ESOL) :
-3.65
Solubility :
0.0634 mg/ml ; 0.000224 mol/l
Class :
Soluble
Log S (Ali) :
-3.17
Solubility :
0.192 mg/ml ; 0.00068 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.33
Solubility :
0.131 mg/ml ; 0.000465 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
1.75