(S)-4-Chloro-N-(quinuclidin-3-yl)benzamide

Introduction

CAS No. :	737727-12-7	MDL No. :	MFCD30536206
Formula :	C14H17ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WECKJONDRAUFDD-CYBMUJFWSA-N
M.W :	264.75	Pubchem ID :	14456380
Synonyms :	PNU-282987 S enantiomer free base	Chemical Name :	(S)-4-Chloro-N-(quinuclidin-3-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.87
TPSA :	32.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.223 mg/ml ; 0.000844 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.447 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0392 mg/ml ; 0.000148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.26

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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