6-((6,7-Dimethoxyquinazolin-4-yl)oxy)-N,2-dimethylbenzofuran-3-carboxamide

Introduction

CAS No. :	1194506-26-7	MDL No. :	MFCD28502149
Formula :	C21H19N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BALLNEJQLSTPIO-UHFFFAOYSA-N
M.W :	393.39	Pubchem ID :	44480399
Synonyms :	HMPL-013	Chemical Name :	6-((6,7-Dimethoxyquinazolin-4-yl)oxy)-N,2-dimethylbenzofuran-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.77
TPSA :	95.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.0116 mg/ml ; 0.0000296 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00298 mg/ml ; 0.00000758 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.43
Solubility :	0.0000145 mg/ml ; 0.0000000369 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

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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