Alternatived Products of [ 1616413-96-7 ]
Product Details of [ 1616413-96-7 ]
CAS No. : 1616413-96-7
MDL No. : MFCD01744844
Formula :
C20 H26 N8 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : WRONAJQPZWDYAR-ZDUSSCGKSA-N
M.W :
410.47
Pubchem ID : 76282073
Synonyms :
Chemical Name : (S)-4-(6-Amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
Calculated chemistry of [ 1616413-96-7 ]
Physicochemical Properties
Num. heavy atoms :
30
Num. arom. heavy atoms :
15
Fraction Csp3 :
0.4
Num. rotatable bonds :
5
Num. H-bond acceptors :
5.0
Num. H-bond donors :
2.0
Molar Refractivity :
122.93
TPSA :
114.43 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-7.58 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.14
Log Po/w (XLOGP3) :
1.72
Log Po/w (WLOGP) :
1.06
Log Po/w (MLOGP) :
1.72
Log Po/w (SILICOS-IT) :
-0.08
Consensus Log Po/w :
1.51
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.51
Solubility :
0.127 mg/ml ; 0.00031 mol/l
Class :
Soluble
Log S (Ali) :
-3.74
Solubility :
0.0749 mg/ml ; 0.000182 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.25
Solubility :
0.0229 mg/ml ; 0.0000558 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.69
Safety of [ 1616413-96-7 ]
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 [ 1616413-96-7 ]
* 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.
Upstream synthesis route of [ 1616413-96-7 ]