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Prodrug name : AC1L9V15
PDID : PDIDA004
Activating enzyme : Na
Mode of activation : Na

Indication : Pneumocystis carinii pneumonia

Target : na
Properties improved : Solubility
Structure
Prodrug Active compound
AC1L9V15
Experimental pharmacokinetic properties

Active compound
Experimental solubility and lipophilicity
LogP : Na
Solubility : Na
Predicted properties (SwissADME)

Physicochemical Properties

Prodrug
Formula : C55H89N9O19
Molecular weight : 1180.34
Num. heavy atoms : 83
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.73
Num. rotatable bonds : 27
Num. H-bond acceptors : 20
Num. H-bond donors : 14
Molar Refractivity : 318.95
Plasma TPSA : 429.82

Active compound

Lipophilicity

Prodrug
Log Po/w (iLOGP) : 3.11
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : -5.58
Log Po/w (MLOGP) : -5.47
Log Po/w (SILICOS-IT) : -1.25
Consensus Log Po/w : -1.64

Active compound

Water Solubility

Prodrug
Log S (ESOL) : -6.07
Solubility : 0.00101; 0.000000859
Class : Poorly soluble
Log S (Ali) : -9.63
Solubility : 0.00000028; 2.37E-10
Class : Poorly soluble
Log S (SILICOS-IT) : -4.5
Solubility : 0.0378; 0.000032
Class : Moderately soluble

Pharmacokinetics

Prodrug
GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No; 0.000032
Log Kp (skin permeation) : -12.78

Druglikeness

External web links (WL)

1) https://pubchem.ncbi.nlm.nih.gov/compound/456505; 2) http://www.chemspider.com/Chemical-Structure.401945.html?rid=63c57d48-99d1-4081-a8c6-79723e33e111&page_num=0

References (R)

1) doi:10.1021/jm00079a027; 2) doi:10.1111/jphp.12780; 3) doi:10.1016/s0960-894x(99)00290-5