Alternatived Products of [ 833-66-9 ]
Product Details of [ 833-66-9 ]
CAS No. : 833-66-9
MDL No. : MFCD06797149
Formula :
C10 H7 KO4 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : PZWWSVPMGHDZNJ-UHFFFAOYSA-M
M.W :
262.32
Pubchem ID : 23677963
Synonyms :
Calculated chemistry of [ 833-66-9 ]
Physicochemical Properties
Num. heavy atoms :
16
Num. arom. heavy atoms :
10
Fraction Csp3 :
0.0
Num. rotatable bonds :
1
Num. H-bond acceptors :
4.0
Num. H-bond donors :
1.0
Molar Refractivity :
53.98
TPSA :
85.81 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-7.71 cm/s
Lipophilicity
Log Po/w (iLOGP) :
-7.43
Log Po/w (XLOGP3) :
0.27
Log Po/w (WLOGP) :
2.53
Log Po/w (MLOGP) :
1.62
Log Po/w (SILICOS-IT) :
0.77
Consensus Log Po/w :
-0.45
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.03
Solubility :
2.43 mg/ml ; 0.00927 mol/l
Class :
Soluble
Log S (Ali) :
-1.63
Solubility :
6.1 mg/ml ; 0.0233 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-2.86
Solubility :
0.365 mg/ml ; 0.00139 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.11