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

Introduction

CAS No. :	1818217-55-8	MDL No. :	MFCD30607248
Formula :	C15H10ClF2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PEHIDGDETKVDSD-UHFFFAOYSA-N
M.W :	337.71	Pubchem ID :	118450008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	82.52
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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	3.64
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) :	-4.68
Solubility :	0.00702 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00362 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.59
Solubility :	0.0000862 mg/ml ; 0.000000255 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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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