Alternatived Products of [ 1221713-92-3 ]
Product Details of [ 1221713-92-3 ]
CAS No. : 1221713-92-3
MDL No. : MFCD29905447
Formula :
C31 H23 F2 N5 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : RGAZVGZUBCFHRJ-UHFFFAOYSA-N
M.W :
551.54
Pubchem ID : 46194178
Synonyms :
Calculated chemistry of [ 1221713-92-3 ]
Physicochemical Properties
Num. heavy atoms :
41
Num. arom. heavy atoms :
32
Fraction Csp3 :
0.06
Num. rotatable bonds :
7
Num. H-bond acceptors :
6.0
Num. H-bond donors :
2.0
Molar Refractivity :
151.99
TPSA :
93.94 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.56 cm/s
Lipophilicity
Log Po/w (iLOGP) :
4.21
Log Po/w (XLOGP3) :
5.78
Log Po/w (WLOGP) :
7.0
Log Po/w (MLOGP) :
4.64
Log Po/w (SILICOS-IT) :
5.67
Consensus Log Po/w :
5.46
Druglikeness
Lipinski :
2.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
1.0
Bioavailability Score :
0.17
Water Solubility
Log S (ESOL) :
-7.02
Solubility :
0.0000531 mg/ml ; 0.0000000963 mol/l
Class :
Poorly soluble
Log S (Ali) :
-7.52
Solubility :
0.0000166 mg/ml ; 0.0000000301 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-10.91
Solubility :
0.0000000068 mg/ml ; 0.0 mol/l
Class :
Insoluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.8
Safety of [ 1221713-92-3 ]
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 [ 1221713-92-3 ]
* 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 [ 1221713-92-3 ]