N-Carbamimidoyl-2-(2,6-dichlorophenyl)acetamide hydrochloride

Introduction

CAS No. :	29110-48-3	MDL No. :	MFCD00798230
Formula :	C9H10Cl3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	282.55	Pubchem ID :	-
Synonyms :	Guanfacine (hydrochloride);Guanfacine Hydrochloride;Intuniv;Tenex;Guanfacine	Chemical Name :	N-Carbamimidoyl-2-(2,6-dichlorophenyl)acetamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	67.31
TPSA :	78.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0852 mg/ml ; 0.000302 mol/l
Class :	Soluble
Log S (Ali) :	-4.36
Solubility :	0.0122 mg/ml ; 0.0000432 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0474 mg/ml ; 0.000168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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