2-(4-((4-((3-Chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)piperidin-1-yl)-N-methylaceta

Introduction

CAS No. :	848942-61-0	MDL No. :	MFCD18385011
Formula :	C23H25ClFN5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFJSJLGUIXFDJP-UHFFFAOYSA-N
M.W :	473.93	Pubchem ID :	11488320
Synonyms :	AZD8931	Chemical Name :	2-(4-((4-((3-Chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)piperidin-1-yl)-N-methylacetamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.35
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	128.38
TPSA :	88.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	4.02
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00342 mg/ml ; 0.00000722 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.58
Solubility :	0.00124 mg/ml ; 0.00000261 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.8
Solubility :	0.00000756 mg/ml ; 0.000000016 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.35

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

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