Alternatived Products of [ 133406-29-8 ]
Product Details of [ 133406-29-8 ]
CAS No. : 133406-29-8
MDL No. : MFCD00760793
Formula :
C10 H4 Cl4 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : NTDHYMSVCBGQJF-UHFFFAOYSA-N
M.W :
297.95
Pubchem ID : 867466
Synonyms :
Calculated chemistry of [ 133406-29-8 ]
Physicochemical Properties
Num. heavy atoms :
16
Num. arom. heavy atoms :
10
Fraction Csp3 :
0.1
Num. rotatable bonds :
1
Num. H-bond acceptors :
2.0
Num. H-bond donors :
0.0
Molar Refractivity :
66.73
TPSA :
30.21 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.42 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.63
Log Po/w (XLOGP3) :
3.8
Log Po/w (WLOGP) :
4.16
Log Po/w (MLOGP) :
2.78
Log Po/w (SILICOS-IT) :
4.71
Consensus Log Po/w :
3.62
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.48
Solubility :
0.00992 mg/ml ; 0.0000333 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.13
Solubility :
0.0221 mg/ml ; 0.0000743 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.11
Solubility :
0.000229 mg/ml ; 0.000000769 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.48
Safety of [ 133406-29-8 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram: