N-(2,6-Dimethylphenyl)-2-(hexahydro-1H-pyrrolizin-7a-yl)acetamide hydrochloride

Introduction

CAS No. :	88069-49-2	MDL No. :	MFCD00903769
Formula :	C17H25ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NZOSVDHCTCLGEB-UHFFFAOYSA-N
M.W :	308.85	Pubchem ID :	114817
Synonyms :	SUN-1165;Pilzicainide(hydrochloride);Pilsicainide (hydrochloride);Pilsicainide hydrochloride	Chemical Name :	N-(2,6-Dimethylphenyl)-2-(hexahydro-1H-pyrrolizin-7a-yl)acetamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.92
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0405 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0467 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00445 mg/ml ; 0.0000144 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.88

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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