5-(3-Chlorophenyl)-N-(4-(morpholinomethyl)phenyl)furan-2-carboxamide

Introduction

CAS No. :	638156-11-3	MDL No. :	MFCD04094273
Formula :	C22H21ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQJWTJLJEYIUDZ-UHFFFAOYSA-N
M.W :	396.87	Pubchem ID :	2011756
Synonyms :		Chemical Name :	5-(3-Chlorophenyl)-N-(4-(morpholinomethyl)phenyl)furan-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	113.34
TPSA :	54.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.93
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00605 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.76
Solubility :	0.00694 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.78
Solubility :	0.00000663 mg/ml ; 0.0000000167 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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