Alternatived Products of [ 873837-23-1 ]
Product Details of [ 873837-23-1 ]
CAS No. : 873837-23-1
MDL No. : MFCD12407406
Formula :
C27 H28 ClFN8 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : COUSSRGSHIJMMN-FTBISJDPSA-N
M.W :
567.01
Pubchem ID : 46930994
Synonyms :
AC480 Hydrochloride;BMS-599626 Hydrochloride
Calculated chemistry of [ 873837-23-1 ]
Physicochemical Properties
Num. heavy atoms :
40
Num. arom. heavy atoms :
24
Fraction Csp3 :
0.26
Num. rotatable bonds :
9
Num. H-bond acceptors :
8.0
Num. H-bond donors :
3.0
Molar Refractivity :
154.16
TPSA :
119.63 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-7.17 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
3.64
Log Po/w (WLOGP) :
4.51
Log Po/w (MLOGP) :
2.91
Log Po/w (SILICOS-IT) :
1.94
Consensus Log Po/w :
2.6
Druglikeness
Lipinski :
2.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.17
Water Solubility
Log S (ESOL) :
-5.5
Solubility :
0.0018 mg/ml ; 0.00000317 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.84
Solubility :
0.000818 mg/ml ; 0.00000144 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-8.16
Solubility :
0.00000391 mg/ml ; 0.0000000069 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
4.67
Safety of [ 873837-23-1 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram: