N-(4-Chloro-2-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine

Introduction

CAS No. :	690206-97-4	MDL No. :	MFCD02683969
Formula :	C16H13ClFN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHUIUSRCUKUUQA-UHFFFAOYSA-N
M.W :	333.74	Pubchem ID :	5329006
Synonyms :	CB 676475	Chemical Name :	N-(4-Chloro-2-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.03
TPSA :	56.27 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	4.6
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00612 mg/ml ; 0.0000183 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.98
Solubility :	0.00352 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.02
Solubility :	0.0000319 mg/ml ; 0.0000000957 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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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