Theoretical Study of Phosphoethanolamine: A Synthetic Anticancer Agent with Broad Antitumor Activity

Table 4

VolSurf molecular descriptors appropriable to evaluate ADME process and drug behavior. CACO2 cells and SKIN permeability, log blood-brain barrier distribution (LgBB), volume of distribution (VD), and metabolic stability (MetStab).

Compound	CACO2	SKIN	LgBB	VD	MetStab
Pho	−1.03805	−6.81425	−2.00629	−0.1297	100
Pho_01	0.352823	−4.14639	0.068157	0.240273	100
Pho_02	1.10666	−2.3428	0.375648	0.27598	73.9335
Pho_03	0.53779	−3.05418	0.281418	0.155534	84.9974
M1	−1.44627	−7.72323	−2.4985	−0.24442	100
M2	−1.38436	−6.70337	−2.17963	−0.32468	100
M3	−1.3003	−6.89743	−2.12005	−0.11547	100
M4	−0.82973	−6.05096	−1.46413	−0.03631	100
M5	−1.09326	−6.60327	−2.09054	−0.3334	100
M6	−1.89772	−10.902	−2.98507	−0.17428	100
M7	−1.43742	−8.2624	−2.53329	0.024709	100
M8	−1.58487	−8.78139	−2.44954	−0.01373	100
O1	1.37183	−1.79192	0.289113	0.127351	39.3059
O2	1.28518	−1.60439	0.442147	−0.00769	49.6523
O3	1.34774	−1.56177	0.431478	0.056206	44.2688
O4	1.2689	−2.09574	0.411952	0.138814	75.1341
O5	1.08652	−2.34342	0.176429	−0.08398	87.1393
O6	1.53633	−1.22958	0.486752	0.033381	28.1952
O7	1.0289	−2.50402	0.109418	−0.04239	58.5821
O8	0.957486	−3.17353	−0.0024	0.211614	86.3035