3-Amino-2-ethylquinazolin-4(3H)-one

Introduction

CAS No. :	50547-51-8	MDL No. :	MFCD00191734
Formula :	C10H11N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VAXBRNDGRQUZHY-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	577253
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.92
TPSA :	60.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.65 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (Ali) :	-1.45
Solubility :	6.67 mg/ml ; 0.0352 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.27 mg/ml ; 0.00143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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