Alternatived Products of [ 4311-88-0 ]
Product Details of [ 4311-88-0 ]
CAS No. : 4311-88-0
MDL No. : MFCD00056916
Formula :
C13 H13 N3 OS
Boiling Point :
-
Linear Structure Formula : -
InChI Key : TXUWMXQFNYDOEZ-UHFFFAOYSA-N
M.W :
259.33
Pubchem ID : 2828334
Synonyms :
Nec-1
Calculated chemistry of [ 4311-88-0 ]
Physicochemical Properties
Num. heavy atoms :
18
Num. arom. heavy atoms :
9
Fraction Csp3 :
0.23
Num. rotatable bonds :
2
Num. H-bond acceptors :
1.0
Num. H-bond donors :
2.0
Molar Refractivity :
81.9
TPSA :
80.22 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.56 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.97
Log Po/w (XLOGP3) :
1.86
Log Po/w (WLOGP) :
0.66
Log Po/w (MLOGP) :
0.62
Log Po/w (SILICOS-IT) :
3.15
Consensus Log Po/w :
1.65
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.86
Solubility :
0.36 mg/ml ; 0.00139 mol/l
Class :
Soluble
Log S (Ali) :
-3.17
Solubility :
0.177 mg/ml ; 0.000682 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.05
Solubility :
0.0233 mg/ml ; 0.0000897 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.58
Safety of [ 4311-88-0 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280
UN#: N/A
Hazard Statements: H302-H317
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 4311-88-0 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Upstream synthesis route of [ 4311-88-0 ]
Downstream synthetic route of [ 4311-88-0 ]