4-(3-(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)propoxy)benzamide hydrochloride

Introduction

CAS No. :	1222097-72-4	MDL No. :	MFCD31729284
Formula :	C17H25ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFSVOZDCVFYWFG-UHFFFAOYSA-N
M.W :	324.85	Pubchem ID :	45280145
Synonyms :	S 38093 hydrochloride	Chemical Name :	4-(3-(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)propoxy)benzamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.84
TPSA :	55.56 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.061 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0246 mg/ml ; 0.0000756 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0578 mg/ml ; 0.000178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

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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