4-((3-Chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-ol

Introduction

CAS No. :	612501-52-7	MDL No. :	MFCD26394834
Formula :	C15H11ClFN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VZBZUFGPXJGXNJ-UHFFFAOYSA-N
M.W :	319.72	Pubchem ID :	57476868
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.56
TPSA :	67.27 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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	3.4

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 :	0.00941 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.87
Solubility :	0.00436 mg/ml ; 0.0000136 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.32
Solubility :	0.000152 mg/ml ; 0.000000474 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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