Alternatived Products of [ 3339-43-3 ]
Product Details of [ 3339-43-3 ]
CAS No. : 3339-43-3
MDL No. : MFCD03093476
Formula :
C8 H18 ClNO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ZWVWOBGHWACSFX-LEUCUCNGSA-N
M.W :
195.69
Pubchem ID : 55250494
Synonyms :
Calculated chemistry of [ 3339-43-3 ]
Physicochemical Properties
Num. heavy atoms :
12
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.88
Num. rotatable bonds :
5
Num. H-bond acceptors :
3.0
Num. H-bond donors :
1.0
Molar Refractivity :
51.62
TPSA :
38.33 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) :
-5.9 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
2.24
Log Po/w (WLOGP) :
1.6
Log Po/w (MLOGP) :
1.4
Log Po/w (SILICOS-IT) :
0.88
Consensus Log Po/w :
1.22
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.13
Solubility :
1.44 mg/ml ; 0.00734 mol/l
Class :
Soluble
Log S (Ali) :
-2.68
Solubility :
0.408 mg/ml ; 0.00209 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-1.66
Solubility :
4.28 mg/ml ; 0.0219 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.2