2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide

Introduction

CAS No. :	1638250-96-0	MDL No. :	MFCD29472267
Formula :	C19H17N7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTRXIFVSTWXRJJ-UHFFFAOYSA-N
M.W :	391.38	Pubchem ID :	86280523
Synonyms :	ETC-1922159	Chemical Name :	2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.16
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.9
TPSA :	116.7 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 :	Yes
Log Kp (skin permeation) :	-8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.667 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	1.27 mg/ml ; 0.00324 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00489 mg/ml ; 0.0000125 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

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

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