2-(4-Oxo-6-(piperazin-1-yl)quinazolin-3(4H)-yl)acetic acid

Introduction

CAS No. :	889958-08-1	MDL No. :	MFCD06796710
Formula :	C14H16N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDDWGATUBUCAFZ-UHFFFAOYSA-N
M.W :	288.30	Pubchem ID :	21106215
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.2
TPSA :	87.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	-2.33
Log Po/w (WLOGP) :	-0.87
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	-0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.31
Solubility :	140.0 mg/ml ; 0.485 mol/l
Class :	Very soluble
Log S (Ali) :	1.03
Solubility :	3090.0 mg/ml ; 10.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.602 mg/ml ; 0.00209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

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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