4-Amino-5-chloro-N-(1-(3-methoxypropyl)piperidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide succinate

Introduction

CAS No. :	179474-85-2	MDL No. :	MFCD00948731
Formula :	C22H32ClN3O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZRSNVSQLGRAID-UHFFFAOYSA-N
M.W :	485.96	Pubchem ID :	9870009
Synonyms :	R-108512	Chemical Name :	4-Amino-5-chloro-N-(1-(3-methoxypropyl)piperidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide succinate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	127.32
TPSA :	151.42 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	-1.11
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	1.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	11.4 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	12.8 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00905 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.58

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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