Alternatived Products of [ 863774-58-7 ]
Product Details of [ 863774-58-7 ]
CAS No. : 863774-58-7
MDL No. : MFCD09264157
Formula :
C16 H18 N2 O2 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : RUOOPLOUUAYNPY-UHFFFAOYSA-N
M.W :
302.39
Pubchem ID : 11609157
Synonyms :
Eg5 Inhibitor III
Calculated chemistry of [ 863774-58-7 ]
Physicochemical Properties
Num. heavy atoms :
21
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.38
Num. rotatable bonds :
1
Num. H-bond acceptors :
2.0
Num. H-bond donors :
3.0
Molar Refractivity :
93.16
TPSA :
93.45 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-6.75 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.13
Log Po/w (XLOGP3) :
1.97
Log Po/w (WLOGP) :
1.47
Log Po/w (MLOGP) :
1.47
Log Po/w (SILICOS-IT) :
3.53
Consensus Log Po/w :
2.12
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.1
Solubility :
0.239 mg/ml ; 0.000792 mol/l
Class :
Soluble
Log S (Ali) :
-3.56
Solubility :
0.0837 mg/ml ; 0.000277 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.62
Solubility :
0.00732 mg/ml ; 0.0000242 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
3.7
Safety of [ 863774-58-7 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 863774-58-7 ]
* 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 [ 863774-58-7 ]
1
[ 126-81-8 ]
[ 100-83-4 ]
[ 17356-08-0 ]
[ 863774-58-7 ]
Reference:
[1] RSC Advances, 2015, vol. 5, # 60, p. 48506 - 48515
[2] ACS Catalysis, 2013, vol. 3, # 7, p. 1420 - 1430
[3] Chemistry - A European Journal, 2013, vol. 19, # 13, p. 4156 - 4168