Alternatived Products of [ 70810-23-0 ]
Product Details of [ 70810-23-0 ]
CAS No. : 70810-23-0
MDL No. : MFCD11846292
Formula :
C9 H5 Cl2 N
Boiling Point :
-
Linear Structure Formula : -
InChI Key : IKLNCVLTIQMRDB-UHFFFAOYSA-N
M.W :
198.05
Pubchem ID : 298623
Synonyms :
Calculated chemistry of [ 70810-23-0 ]
Physicochemical Properties
Num. heavy atoms :
12
Num. arom. heavy atoms :
10
Fraction Csp3 :
0.0
Num. rotatable bonds :
0
Num. H-bond acceptors :
1.0
Num. H-bond donors :
0.0
Molar Refractivity :
51.76
TPSA :
12.89 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) :
-4.89 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.23
Log Po/w (XLOGP3) :
3.69
Log Po/w (WLOGP) :
3.54
Log Po/w (MLOGP) :
2.98
Log Po/w (SILICOS-IT) :
3.72
Consensus Log Po/w :
3.23
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.01
Solubility :
0.0194 mg/ml ; 0.0000979 mol/l
Class :
Moderately soluble
Log S (Ali) :
-3.65
Solubility :
0.0442 mg/ml ; 0.000223 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.94
Solubility :
0.00229 mg/ml ; 0.0000116 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
1.42