2-(4-Oxoquinazolin-1(4H)-yl)acetic acid

Introduction

CAS No. :	105234-30-8	MDL No. :	MFCD24490368
Formula :	C10H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDMDEJWFERSUFP-UHFFFAOYSA-N
M.W :	204.18	Pubchem ID :	13566155
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.84
TPSA :	72.19 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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.47 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	5.56 mg/ml ; 0.0272 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.31 mg/ml ; 0.0064 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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