N-(2-Aminoethyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide hyd

Introduction

CAS No. :	1783977-95-6	MDL No. :	MFCD00055115
Formula :	C21H29ClN6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVOSTHCDPHGPAS-UHFFFAOYSA-N
M.W :	464.95	Pubchem ID :	89701119
Synonyms :	XAC hydrochloride;Xanthine amine congener hydrochloride	Chemical Name :	N-(2-Aminoethyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.43
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	125.39
TPSA :	137.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.0133 mg/ml ; 0.0000287 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.05
Solubility :	0.000414 mg/ml ; 0.00000089 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.73
Solubility :	0.00086 mg/ml ; 0.00000185 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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