N-(5-Chlorobenzo[d][1,3]dioxol-4-yl)-7-(2-(4-methylpiperazin-1-yl)ethoxy)-5-((tetrahydro-2H-pyran-4-

Introduction

CAS No. :	379231-04-6	MDL No. :	MFCD09832698
Formula :	C27H32ClN5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUKYUETWWIPKQR-UHFFFAOYSA-N
M.W :	542.03	Pubchem ID :	10302451
Synonyms :	AZD0530	Chemical Name :	N-(5-Chlorobenzo[d][1,3]dioxol-4-yl)-7-(2-(4-methylpiperazin-1-yl)ethoxy)-5-((tetrahydro-2H-pyran-4-yl)oxy)quinazolin-4-amine

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.48
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	151.69
TPSA :	90.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.35
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.54
Solubility :	0.00156 mg/ml ; 0.00000287 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.00118 mg/ml ; 0.00000217 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.4
Solubility :	0.0000218 mg/ml ; 0.0000000402 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.22

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

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