2-(1-(4-(2-(4-Chlorophenoxy)acetyl)piperazin-1-yl)ethyl)-3-(2-ethoxyphenyl)quinazolin-4(3H)-one

Introduction

CAS No. :	571203-78-6	MDL No. :	MFCD09837984
Formula :	C30H31ClN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKQFRNYHFIQEKN-UHFFFAOYSA-N
M.W :	547.04	Pubchem ID :	11214940
Synonyms :		Chemical Name :	2-(1-(4-(2-(4-Chlorophenoxy)acetyl)piperazin-1-yl)ethyl)-3-(2-ethoxyphenyl)quinazolin-4(3H)-one

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.3
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	159.98
TPSA :	76.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.5
Log Po/w (XLOGP3) :	4.84
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	4.61
Consensus Log Po/w :	4.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.1
Solubility :	0.00043 mg/ml ; 0.000000786 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.19
Solubility :	0.000354 mg/ml ; 0.000000648 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.67
Solubility :	0.00000117 mg/ml ; 0.0000000021 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.46

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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