3-((Dimethylamino)methyl)-N-(2-(4-(hydroxycarbamoyl)phenoxy)ethyl)benzofuran-2-carboxamide

Introduction

CAS No. :	783355-60-2	MDL No. :	MFCD10565969
Formula :	C21H23N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MAUCONCHVWBMHK-UHFFFAOYSA-N
M.W :	397.42	Pubchem ID :	11749858
Synonyms :	Pci-24781;CRA 024781;CRA-24781	Chemical Name :	3-((Dimethylamino)methyl)-N-(2-(4-(hydroxycarbamoyl)phenoxy)ethyl)benzofuran-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.24
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	106.42
TPSA :	104.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.147 mg/ml ; 0.00037 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0354 mg/ml ; 0.0000891 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000239 mg/ml ; 0.000000603 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.43

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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