N-(4-((6-Methoxy-7-(3-morpholinopropoxy)quinazolin-4-yl)amino)phenyl)benzamide

Introduction

CAS No. :	331771-20-1	MDL No. :	MFCD08703125
Formula :	C29H31N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OGNYUTNQZVRGMN-UHFFFAOYSA-N
M.W :	513.59	Pubchem ID :	9914412
Synonyms :		Chemical Name :	N-(4-((6-Methoxy-7-(3-morpholinopropoxy)quinazolin-4-yl)amino)phenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.28
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	150.9
TPSA :	97.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	3.74

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.38
Solubility :	0.00215 mg/ml ; 0.00000418 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.97
Solubility :	0.000545 mg/ml ; 0.00000106 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.49
Solubility :	0.000000167 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.56

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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