(R)-(((((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene) diisopro

Introduction

CAS No. :	201341-05-1	MDL No. :	MFCD00952920
Formula :	C19H30N5O10P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFVZFKDSXNQEJW-CQSZACIVSA-N
M.W :	519.44	Pubchem ID :	5481350
Synonyms :	Bis(POC)-PMPA;GS 4331	Chemical Name :	(R)-(((((1-(6-Amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphoryl)bis(oxy))bis(methylene) diisopropyl dicarbonate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.63
Num. rotatable bonds :	17
Num. H-bond acceptors :	13.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.92
TPSA :	195.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.17
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	-1.09
Log Po/w (SILICOS-IT) :	-0.71
Consensus Log Po/w :	1.41

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.353 mg/ml ; 0.000679 mol/l
Class :	Soluble
Log S (Ali) :	-5.36
Solubility :	0.00225 mg/ml ; 0.00000433 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	1.36 mg/ml ; 0.00262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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