6-Fluoro-N-(4-fluorobenzyl)quinazolin-4-amine

Introduction

CAS No. :	1262888-28-7	MDL No. :	MFCD16962292
Formula :	C15H11F2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AWIVHRPYFSSVOG-UHFFFAOYSA-N
M.W :	271.26	Pubchem ID :	51037431
Synonyms :		Chemical Name :	6-fluoro-N-(4-fluorobenzyl)quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.25
TPSA :	37.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0191 mg/ml ; 0.0000704 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.03
Solubility :	0.0254 mg/ml ; 0.0000935 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.86
Solubility :	0.0000374 mg/ml ; 0.000000138 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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