137211-64-4|4-Amino-5-chloro-N-(piperidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide

Introduction

CAS No. :	137211-64-4	MDL No. :	MFCD22666360
Formula :	C14H18ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARFCANNJTSJXLS-UHFFFAOYSA-N
M.W :	295.76	Pubchem ID :	53657990
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	82.03
TPSA :	76.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.926 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.972 mg/ml ; 0.00329 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0211 mg/ml ; 0.0000713 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.5

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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