Alternatived Products of [ 1127442-82-3 ]
Product Details of [ 1127442-82-3 ]
CAS No. : 1127442-82-3
MDL No. : MFCD18086875
Formula :
C25 H19 N3 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : -
M.W :
409.44
Pubchem ID : -
Synonyms :
IWR-1-endo;endo-IWR 1
Calculated chemistry of [ 1127442-82-3 ]
Physicochemical Properties
Num. heavy atoms :
31
Num. arom. heavy atoms :
16
Fraction Csp3 :
0.2
Num. rotatable bonds :
4
Num. H-bond acceptors :
4.0
Num. H-bond donors :
1.0
Molar Refractivity :
120.33
TPSA :
79.37 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.72 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.25
Log Po/w (XLOGP3) :
2.93
Log Po/w (WLOGP) :
3.23
Log Po/w (MLOGP) :
2.97
Log Po/w (SILICOS-IT) :
2.72
Consensus Log Po/w :
3.02
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.34
Solubility :
0.0186 mg/ml ; 0.0000455 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.26
Solubility :
0.0226 mg/ml ; 0.0000552 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.34
Solubility :
0.000185 mg/ml ; 0.000000452 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
4.01
Safety of [ 1127442-82-3 ]
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 [ 1127442-82-3 ]
* 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 [ 1127442-82-3 ]
1
[ 1127442-82-3 ]
(+/-)-4-((3aS,4R,7-S,7aR)-1-hydroxy-3-oxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-N-(quinolin-8-yl)benzamide
[ No CAS ]
2
[ 1127442-82-3 ]
4-((3aR,4S,7R,7aS)-1-oxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-N-(quinolin-8-yl)benzamide
[ No CAS ]