Alternatived Products of [ 2942-08-7 ]
Product Details of [ 2942-08-7 ]
CAS No. : 2942-08-7
MDL No. : MFCD00022885
Formula :
C7 H4 N2 O2 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : HTEFJELLZLFAQE-UHFFFAOYSA-N
M.W :
180.18
Pubchem ID : 601876
Synonyms :
Calculated chemistry of [ 2942-08-7 ]
Physicochemical Properties
Num. heavy atoms :
12
Num. arom. heavy atoms :
9
Fraction Csp3 :
0.0
Num. rotatable bonds :
1
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
48.44
TPSA :
86.95 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.83 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.35
Log Po/w (XLOGP3) :
2.21
Log Po/w (WLOGP) :
2.2
Log Po/w (MLOGP) :
1.13
Log Po/w (SILICOS-IT) :
0.96
Consensus Log Po/w :
1.57
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.84
Solubility :
0.261 mg/ml ; 0.00145 mol/l
Class :
Soluble
Log S (Ali) :
-3.67
Solubility :
0.0385 mg/ml ; 0.000214 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-2.35
Solubility :
0.805 mg/ml ; 0.00447 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.35