Alternatived Products of [ 1197300-24-5 ]
Product Details of [ 1197300-24-5 ]
CAS No. : 1197300-24-5
MDL No. : MFCD17169972
Formula :
C18 H14 Cl2 N2 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : IGRCWJPBLWGNPX-UHFFFAOYSA-N
M.W :
361.22
Pubchem ID : 44605616
Synonyms :
CCDC;TGR5;MDK00245
Calculated chemistry of [ 1197300-24-5 ]
Physicochemical Properties
Num. heavy atoms :
24
Num. arom. heavy atoms :
17
Fraction Csp3 :
0.11
Num. rotatable bonds :
4
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
96.04
TPSA :
46.34 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.17 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.31
Log Po/w (XLOGP3) :
4.7
Log Po/w (WLOGP) :
5.23
Log Po/w (MLOGP) :
3.76
Log Po/w (SILICOS-IT) :
4.73
Consensus Log Po/w :
4.35
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.3
Solubility :
0.00181 mg/ml ; 0.000005 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.4
Solubility :
0.00143 mg/ml ; 0.00000397 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-7.52
Solubility :
0.000011 mg/ml ; 0.0000000304 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.17
Safety of [ 1197300-24-5 ]
Application In Synthesis of [ 1197300-24-5 ]
* 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.
Downstream synthetic route of [ 1197300-24-5 ]
1
[ 932-96-7 ]
[ 25629-50-9 ]
[ 1197300-24-5 ]
Yield Reaction Conditions Operation in experiment
74%
With triethylamine In dichloromethane at 20℃; for 18h;
Reference:
[1]Evans, Karen A.; Budzik, Brian W.; Ross, Sean A.; Wisnoski, David D.; Jin, Jian; Rivero, Ralph A.; Vimal, Mythily; Szewczyk, George R.; Jayawickreme, Channa; Moncol, David L.; Rimele, Thomas J.; Armour, Susan L.; Weaver, Susan P.; Griffin, Robert J.; Tadepalli, Sarva M.; Jeune, Michael R.; Shearer, Todd W.; Chen, Zibin B.; Chen, Lihong; Anderson, Donald L.; Becherer, J. David; De Los Frailes, Maite; Colilla, Francisco Javier
[Journal of Medicinal Chemistry, 2009, vol. 52, # 24, p. 7962 - 7965]