6,7-Dichloro-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one hydrochloride

Introduction

CAS No. :	58579-51-4	MDL No. :	MFCD01720337
Formula :	C10H8Cl3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	292.55	Pubchem ID :	-
Synonyms :	BL4162A;Anagrelide (hydrochloride);Thromboreductin;GALE-401;Xagrid;Agrylin;BMY 26538-01;Anagrelide hydrochloride	Chemical Name :	6,7-Dichloro-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.04
TPSA :	44.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.109 mg/ml ; 0.000374 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.306 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0263 mg/ml ; 0.0000899 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.82

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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