Alternatived Products of [ 1134156-31-2 ]
Product Details of [ 1134156-31-2 ]
CAS No. : 1134156-31-2
MDL No. : MFCD18086892
Formula :
C25 H23 Cl2 N7 O4
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ZXGGCBQORXDVTE-UMCMBGNQSA-N
M.W :
556.40
Pubchem ID : 25195348
Synonyms :
Calculated chemistry of [ 1134156-31-2 ]
Physicochemical Properties
Num. heavy atoms :
38
Num. arom. heavy atoms :
21
Fraction Csp3 :
0.28
Num. rotatable bonds :
8
Num. H-bond acceptors :
8.0
Num. H-bond donors :
4.0
Molar Refractivity :
140.42
TPSA :
164.36 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-8.02 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.99
Log Po/w (XLOGP3) :
2.36
Log Po/w (WLOGP) :
2.22
Log Po/w (MLOGP) :
0.86
Log Po/w (SILICOS-IT) :
1.95
Consensus Log Po/w :
2.08
Druglikeness
Lipinski :
2.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
1.0
Bioavailability Score :
0.17
Water Solubility
Log S (ESOL) :
-4.66
Solubility :
0.0122 mg/ml ; 0.000022 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.45
Solubility :
0.00197 mg/ml ; 0.00000353 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.87
Solubility :
0.0000745 mg/ml ; 0.000000134 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
5.03
Safety of [ 1134156-31-2 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram: