N2-(3-Methoxyphenyl)-N4-((tetrahydrofuran-2-yl)methyl)quinazoline-2,4-diamine

Introduction

CAS No. :	796888-12-5	MDL No. :	MFCD04218695
Formula :	C20H22N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBWZAFQEOKNGQL-UHFFFAOYSA-N
M.W :	350.41	Pubchem ID :	2951910
Synonyms :	GNF-PF-2356	Chemical Name :	N2-(3-Methoxyphenyl)-N4-((tetrahydrofuran-2-yl)methyl)quinazoline-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.3
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.08
TPSA :	68.3 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00764 mg/ml ; 0.0000218 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.00197 mg/ml ; 0.00000562 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.06
Solubility :	0.0000305 mg/ml ; 0.0000000871 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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